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

• ChemBase编号: 848815
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCN(C)C)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NCCN(C)C)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C24H38N4O2/c1-17(2)14-28-15-20(23(29)25-10-11-27(3)4)12-21(16-28)24(30)26-22-9-8-18-6-5-7-19(18)13-22/h8-9,13,17,20-21H,5-7,10-12,14-16H2,1-4H3,(H,25,29)(H,26,30)/t20-,21+/m0/s1
• InChIKey: YPENZIMAKKNNON-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-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(dimethylamino)ethyl]-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.270098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.421242
• LogD (pH = 7.4): -0.7038417
• Log P: 2.9195082
• 摩尔折射率: 123.9426 cm^3
• 极化性: 47.322567 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.76
• LOG S: -3.43
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6