4-cyano-N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 547631
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C23H30N4O/c1-18-7-4-5-9-21(18)10-12-27-11-6-8-19(17-27)15-26(3)23(28)22-13-20(14-24)16-25(22)2/h4-5,7,9,13,16,19H,6,8,10-12,15,17H2,1-3H3
• InChIKey: QICGIZSNVKTMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pyrrole-2-carboxamide
• 别名: 4-cyano-N,1-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-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): 0.057384748
• LogD (pH = 7.4): 1.4369838
• Log P: 3.406415
• 摩尔折射率: 114.7635 cm^3
• 极化性: 43.12491 Å^3
• 极化表面积: 52.27 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.86
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 6