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Chemical ID: 7097999
Chemical ID:
7097999
Name [?]:
2-acetamido-N-[1-(4-chlorobenzoyl)-4-piperidyl]-3-(4-isopropylphenyl)-propanamide
SMILES [?]:
CC(C)c1ccc(cc1)CC(C(=O)NC2CCN(CC2)C(=O)c3ccc(cc3)Cl)NC(=O)C
InChi [?]:
InChI=1/C26H32ClN3O3/c1-17(2)20-6-4-19(5-7-20)16-24(28-18(3)31)25(32)29-23-12-14-30(15-13-23)26(33)21-8-10-22(27)11-9-21/h4-11,17,23-24H,12-16H2,1-3H3,(H,28,31)(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,33,6,8,5,9,24,28,25,27,16,20,17,19,10,2,31,7,4,23,26,15,11,12,21,29,30,14,18,32,13,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCCCCCCCONCCCNCCCOCCCCCCClNCOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;s11;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32ClN3O3 |
All Atoms: | 65 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3199 |
Area: | 729.086 |
Solvation: | -4.90722 |
Coulombic: | -59.6793 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.003 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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