N-methyl-N-{1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 620685
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cc2c(n1C)cccc2)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C30H35N5O2/c1-22-9-4-5-10-24(22)19-27(33(3)29(36)21-35-16-8-15-31-35)23-13-17-34(18-14-23)30(37)28-20-25-11-6-7-12-26(25)32(28)2/h4-12,15-16,20,23,27H,13-14,17-19,21H2,1-3H3
• InChIKey: VSBVQCFNXOOZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{1-[1-(1-methylindole-2-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-[1-{1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9166238
• LogD (pH = 7.4): 3.916735
• Log P: 3.9167364
• 摩尔折射率: 157.8121 cm^3
• 极化性: 56.800354 Å^3
• 极化表面积: 63.37 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: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -6.24
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 7