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

• ChemBase编号: 491597
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3cc([nH]c3cc2)C)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C24H27N3O2/c1-17-13-21-14-19(7-9-22(21)26-17)15-25-24(29)20-8-10-23(28)27(16-20)12-11-18-5-3-2-4-6-18/h2-7,9,13-14,20,26H,8,10-12,15-16H2,1H3,(H,25,29)
• InChIKey: YQPKWAUQNYKBJL-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[(2-methyl-1H-indol-5-yl)methyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.66084
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9199514
• LogD (pH = 7.4): 2.9199517
• Log P: 2.9199517
• 摩尔折射率: 114.7768 cm^3
• 极化性: 45.16843 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.13
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6