4-cyano-N-ethyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 791245
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(cn1C)C#N)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H32N4O/c1-4-28(24(29)23-15-21(16-25)17-26(23)3)18-20-9-12-27(13-10-20)14-11-22-8-6-5-7-19(22)2/h5-8,15,17,20H,4,9-14,18H2,1-3H3
• InChIKey: CCJRFPUFBINOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-ethyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-ethyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N-ethyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40199298
• LogD (pH = 7.4): 1.8409001
• Log P: 3.7216663
• 摩尔折射率: 119.6109 cm^3
• 极化性: 44.968624 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.45
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 7