4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 688514
• 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(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(cn1C)C#N)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30N4O2/c1-25-11-8-19(9-12-25)17-27(13-10-18-4-6-21(29-3)7-5-18)23(28)22-14-20(15-24)16-26(22)2/h4-7,14,16,19H,8-13,17H2,1-3H3
• InChIKey: MZVSZQHJEMIJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-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): -0.48305938
• LogD (pH = 7.4): 1.1314883
• Log P: 2.6937656
• 摩尔折射率: 116.2843 cm^3
• 极化性: 43.948742 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: 1.65
• LOG S: -3.75
• 极化表面积: 61.5 Å^2
• 可自由旋转的化学键: 7