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

• ChemBase编号: 713585
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C22H30FN3O/c1-3-19-8-9-21(24-19)22(27)25(2)16-17-10-13-26(14-11-17)15-12-18-6-4-5-7-20(18)23/h4-9,17,24H,3,10-16H2,1-2H3
• InChIKey: OXFYPDWSDMBAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide
• 别名: 5-ethyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.87143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.72385484
• LogD (pH = 7.4): 2.466555
• Log P: 3.6364503
• 摩尔折射率: 109.0929 cm^3
• 极化性: 41.01697 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7