N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 690692
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C25H29N3O2/c1-18-14-22-15-20(9-11-23(22)27-18)16-26-25(30)21-10-12-24(29)28(17-21)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,11,14-15,21,27H,5,8,10,12-13,16-17H2,1H3,(H,26,30)
• InChIKey: QFVQAMUMIMWWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.638083
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.36452
• LogD (pH = 7.4): 3.3645203
• Log P: 3.3645203
• 摩尔折射率: 119.3778 cm^3
• 极化性: 47.01403 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.67
• LOG S: -5.51
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7