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

• ChemBase编号: 691942
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C30H38N4O2/c1-20(2)17-34-18-24(29(35)31-13-12-23-16-32-28-9-4-3-8-27(23)28)14-25(19-34)30(36)33-26-11-10-21-6-5-7-22(21)15-26/h3-4,8-11,15-16,20,24-25,32H,5-7,12-14,17-19H2,1-2H3,(H,31,35)(H,33,36)/t24-,25+/m0/s1
• InChIKey: IIQUBEHFLOVOPJ-LOSJGSFVSA-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-(1H-indol-3-yl)ethyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1H-indol-3-yl)ethyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(1H-indol-3-yl)ethyl]-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.265254
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5601523
• LogD (pH = 7.4): 2.5290573
• Log P: 5.01276
• 摩尔折射率: 146.3776 cm^3
• 极化性: 56.93921 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 6.2
• LOG S: -6.72
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 7