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Chemical ID: 4566513
Chemical ID:
4566513
Name [?]:
3-(4-isopropoxyphenyl)-4-methyl-1-(1-piperidyl)pentan-1-one
SMILES [?]:
CC(C)C(CC(=O)N1CCCCC1)c2ccc(cc2)OC(C)C
InChi [?]:
InChI=1/C20H31NO2/c1-15(2)19(14-20(22)21-12-6-5-7-13-21)17-8-10-18(11-9-17)23-16(3)4/h8-11,15-16,19H,5-7,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,11,10,12,15,19,16,18,9,13,5,2,21,14,17,4,6,8,7,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:23cCCCCCCONCCCCCCCCCCCOCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s4;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H31NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5989 |
Area: | 543.757 |
Solvation: | -2.99507 |
Coulombic: | -25.0766 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.79 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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