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

• ChemBase编号: 381685
• 分子式: C21H27ClFN3O
• 平均质量: 391.9099832
• 单一同位素质量: 391.1826684
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cc(cn1C)Cl)C
• InChI: InChI=1S/C21H27ClFN3O/c1-24-15-18(22)12-20(24)21(27)25(2)13-17-4-3-10-26(14-17)11-9-16-5-7-19(23)8-6-16/h5-8,12,15,17H,3-4,9-11,13-14H2,1-2H3
• InChIKey: HDLAAKCNUNCZGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5658536
• LogD (pH = 7.4): 2.142911
• Log P: 3.7836442
• 摩尔折射率: 109.0219 cm^3
• 极化性: 41.069126 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.35
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 6