(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(dimethylamino)propyl]piperidine-3,5-dicarboxamide

• ChemBase ID: 403611
• Molecular Formular: C30H42N4O4
• Molecular Mass: 522.67888
• Monoisotopic Mass: 522.32060584
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN(C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCCN(C)C
• InChI: InChI=1S/C30H42N4O4/c1-33(2)14-6-13-31-29(35)24-16-25(30(36)32-26-11-10-22-7-5-8-23(22)17-26)20-34(19-24)18-21-9-12-27(37-3)28(15-21)38-4/h9-12,15,17,24-25H,5-8,13-14,16,18-20H2,1-4H3,(H,31,35)(H,32,36)/t24-,25+/m0/s1
• InChIKey: KJDQDDHZEDQYJJ-LOSJGSFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(dimethylamino)propyl]piperidine-3,5-dicarboxamide
• IUPAC Traditional name: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[3-(dimethylamino)propyl]piperidine-3,5-dicarboxamide
• Synonyms: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-[3-(dimethylamino)propyl]-3,5-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248791
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1125596
• LogD (pH = 7.4): 0.0559366
• Log P: 3.1442952
• Molar Refractivity: 152.6028 cm^3
• Polarizability: 58.26592 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.87
• LOG S: -3.23
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 8