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

• ChemBase编号: 559100
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)n(ccc1)C
• Canonical SMILES: CCN(C(=O)c1cccn1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H33N3O/c1-4-26(23(27)22-10-7-14-24(22)3)18-20-11-15-25(16-12-20)17-13-21-9-6-5-8-19(21)2/h5-10,14,20H,4,11-13,15-18H2,1-3H3
• InChIKey: OMMCOPJBXDJJPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.54589677
• LogD (pH = 7.4): 1.9848039
• Log P: 3.86557
• 摩尔折射率: 113.8893 cm^3
• 极化性: 43.14695 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.87
• LOG S: -4.33
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7