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

• ChemBase编号: 612897
• 分子式: C29H39N3O2
• 平均质量: 461.63886
• 单一同位素质量: 461.3042275
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(cc(c2)C)C)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H39N3O2/c1-19(2)16-32-17-25(28(33)30-15-22-11-20(3)10-21(4)12-22)13-26(18-32)29(34)31-27-9-8-23-6-5-7-24(23)14-27/h8-12,14,19,25-26H,5-7,13,15-18H2,1-4H3,(H,30,33)(H,31,34)/t25-,26+/m0/s1
• InChIKey: DSDQPALBZJSPAX-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1974277
• LogD (pH = 7.4): 3.149941
• Log P: 5.6521797
• 摩尔折射率: 140.6185 cm^3
• 极化性: 53.403927 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.94
• LOG S: -6.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6