5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 624136
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-3-20-11-12-21(23-20)22(26)25(15-13-18-8-5-4-6-9-18)17-19-10-7-14-24(2)16-19/h4-6,8-9,11-12,19,23H,3,7,10,13-17H2,1-2H3
• InChIKey: QXMKJRIGDARZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
• 别名: 5-ethyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.40528473
• LogD (pH = 7.4): 2.0546567
• Log P: 3.535305
• 摩尔折射率: 108.7777 cm^3
• 极化性: 41.46158 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: 2.61
• LOG S: -4.01
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7