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

• ChemBase编号: 369254
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(cc2)C)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H29N3O2/c1-16-5-7-17(8-6-16)13-26-23(28)20-11-21(15-25-14-20)24(29)27-22-10-9-18-3-2-4-19(18)12-22/h5-10,12,20-21,25H,2-4,11,13-15H2,1H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1
• InChIKey: RQOHHKJPIJHICB-LEWJYISDSA-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]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-methylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.257817
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47643498
• LogD (pH = 7.4): 1.9526423
• Log P: 3.511407
• 摩尔折射率: 116.5384 cm^3
• 极化性: 44.26278 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.34
• LOG S: -5.21
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5