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

• ChemBase编号: 632309
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(cn1C)C#N)C
• InChI: InChI=1S/C23H30N4O2/c1-25-16-20(14-24)13-22(25)23(28)26(2)15-19-5-4-11-27(17-19)12-10-18-6-8-21(29-3)9-7-18/h6-9,13,16,19H,4-5,10-12,15,17H2,1-3H3
• InChIKey: NOQQPAYJPHRPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethylpyrrole-2-carboxamide
• 别名: 4-cyano-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,1-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53442144
• LogD (pH = 7.4): 0.9822564
• Log P: 2.7353225
• 摩尔折射率: 116.1855 cm^3
• 极化性: 43.87193 Å^3
• 极化表面积: 61.5 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.51
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 7