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

• ChemBase编号: 355268
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C23H33N3O/c1-4-21-11-12-22(24-21)23(27)25(3)16-19-9-7-14-26(17-19)15-13-20-10-6-5-8-18(20)2/h5-6,8,10-12,19,24H,4,7,9,13-17H2,1-3H3
• InChIKey: ZTMRUSVELLEBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.69228786
• LogD (pH = 7.4): 2.054753
• Log P: 4.0487266
• 摩尔折射率: 113.8189 cm^3
• 极化性: 43.14942 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: 2.83
• LOG S: -4.3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7