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

• ChemBase编号: 769350
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)c[nH]cc1
• Canonical SMILES: CCN(C(=O)c1cc[nH]c1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3O/c1-3-25(22(26)21-8-12-23-16-21)17-19-9-13-24(14-10-19)15-11-20-7-5-4-6-18(20)2/h4-8,12,16,19,23H,3,9-11,13-15,17H2,1-2H3
• InChIKey: YLYBJCCQJAEOMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.4022196
• LogD (pH = 7.4): 1.8411267
• Log P: 3.7218928
• 摩尔折射率: 109.1151 cm^3
• 极化性: 41.384434 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: 2.78
• LOG S: -4.15
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7