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

• ChemBase编号: 415603
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)c([nH]cc1)C
• Canonical SMILES: Fc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc[nH]c1C)C
• InChI: InChI=1S/C21H28FN3O/c1-16-19(9-11-23-16)21(26)24(2)14-17-6-5-12-25(15-17)13-10-18-7-3-4-8-20(18)22/h3-4,7-9,11,17,23H,5-6,10,12-15H2,1-2H3
• InChIKey: HJLDWWHICFFHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0290985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25597963
• LogD (pH = 7.4): 1.9788443
• Log P: 3.2354836
• 摩尔折射率: 104.5926 cm^3
• 极化性: 39.17719 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6