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Chemical ID: 6045587
Chemical ID:
6045587
Name [?]:
(1-benzyl-3-piperidyl) methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC2CCCN(C2)Cc3ccccc3)c4cccc(c4)[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,37,22,21,23,27,14,20,24,26,28,13,15,30,18,17,2,6,19,25,29,12,3,5,4,34,9,7,16,31,35,10,32,33,36,11/E:(5,6)(9,10)(34,35)/CRV:31.5/rA:37cCCCCCCNCCOOCCCCNCCCCCCCCCCCCCCN+OO-COOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s12;s13;s14;s15;s12s16;s16;s18;s19;d20;s21;d22;d19s23;s4;s25;d26;s27;d28;d25s29;s29;d31;s31;s3;d34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N3O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.42954 |
Area: | 715.933 |
Solvation: | -8.46879 |
Coulombic: | -68.6714 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 505.562 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.36 |
LogP (Chemaxon): | 2.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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