N-ethyl-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 352834
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC(C1)Cc1ccc(cc1)CO)C
• InChI: InChI=1S/C21H27N3O2/c1-3-23(2)21(26)19-8-9-20(22-13-19)24-11-10-18(14-24)12-16-4-6-17(15-25)7-5-16/h4-9,13,18,25H,3,10-12,14-15H2,1-2H3
• InChIKey: BJBGAIAYLMGLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-{3-[4-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.051071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6074858
• LogD (pH = 7.4): 2.6934457
• Log P: 2.6946683
• 摩尔折射率: 105.7881 cm^3
• 极化性: 39.37651 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6