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Chemical ID: 6555517
Chemical ID:
6555517
Name [?]:
[4-(1-piperidyl)phenyl]carbamoylmethyl 3,5-ditert-butylbenzoate
SMILES [?]:
CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCC(=O)Nc2ccc(cc2)N3CCCCC3
InChi [?]:
InChI=1/C28H38N2O3/c1-27(2,3)21-16-20(17-22(18-21)28(4,5)6)26(32)33-19-25(31)29-23-10-12-24(13-11-23)30-14-8-7-9-15-30/h10-13,16-18H,7-9,14-15,19H2,1-6H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,12,13,14,31,30,32,23,27,24,26,29,33,6,8,10,18,7,5,9,22,25,19,15,2,11,21,28,20,16,17/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(27,28)/rA:33nCCCCCCCCCCCCCCCOOCCONCCCCCCNCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s7;d15;s15;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H38N2O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4053 |
Area: | 722.975 |
Solvation: | -3.66905 |
Coulombic: | -49.2589 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.4 |
LogP (Chemaxon): | 6.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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