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

• ChemBase编号: 784711
• 分子式: C31H35N3O3
• 平均质量: 497.6279
• 单一同位素质量: 497.267842
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C31H35N3O3/c35-29-13-9-23(10-14-29)19-34-20-26(30(36)32-16-15-22-5-2-1-3-6-22)17-27(21-34)31(37)33-28-12-11-24-7-4-8-25(24)18-28/h1-3,5-6,9-14,18,26-27,35H,4,7-8,15-17,19-21H2,(H,32,36)(H,33,37)/t26-,27+/m0/s1
• InChIKey: LQADJLSXNJUDIQ-RRPNLBNLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(4-hydroxyphenyl)methyl]-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-N'-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.59225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9681144
• LogD (pH = 7.4): 3.6186883
• Log P: 4.730532
• 摩尔折射率: 148.1404 cm^3
• 极化性: 56.384754 Å^3
• 极化表面积: 81.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3
• Log P: 5.77
• LOG S: -5.98
• 极化表面积: 81.67 Å^2