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

• ChemBase编号: 354136
• 分子式: C32H37N3O2
• 平均质量: 495.65508
• 单一同位素质量: 495.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(cc2)C)CN(C1)CCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O2/c1-23-10-12-25(13-11-23)20-33-31(36)28-18-29(22-35(21-28)17-16-24-6-3-2-4-7-24)32(37)34-30-15-14-26-8-5-9-27(26)19-30/h2-4,6-7,10-15,19,28-29H,5,8-9,16-18,20-22H2,1H3,(H,33,36)(H,34,37)/t28-,29+/m0/s1
• InChIKey: OTRTWSHDMUVBSD-URLMMPGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2620535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5192547
• LogD (pH = 7.4): 3.7944267
• Log P: 5.9075894
• 摩尔折射率: 151.2007 cm^3
• 极化性: 57.48826 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.99
• LOG S: -7.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8