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

• ChemBase编号: 457472
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCC(C)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NCC(C)C)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C29H39N3O4/c1-19(2)15-30-28(33)23-13-24(29(34)31-25-10-9-21-6-5-7-22(21)14-25)18-32(17-23)16-20-8-11-26(35-3)27(12-20)36-4/h8-12,14,19,23-24H,5-7,13,15-18H2,1-4H3,(H,30,33)(H,31,34)/t23-,24+/m0/s1
• InChIKey: GFTWZWPPLQQCDR-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3769916
• LogD (pH = 7.4): 3.114289
• Log P: 4.309994
• 摩尔折射率: 143.4625 cm^3
• 极化性: 54.89718 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.46
• LOG S: -4.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6