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

• ChemBase编号: 853447
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(cn1C)C#N)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H29FN4O/c1-3-28(23(29)22-13-20(14-25)15-26(22)2)17-19-7-5-10-27(16-19)11-9-18-6-4-8-21(24)12-18/h4,6,8,12-13,15,19H,3,5,7,9-11,16-17H2,1-2H3
• InChIKey: WBEBHQJMZOLUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-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): 0.40938115
• LogD (pH = 7.4): 2.130989
• Log P: 3.3925035
• 摩尔折射率: 114.6873 cm^3
• 极化性: 42.85154 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: 2.04
• LOG S: -4.1
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 7