2-ethoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 474402
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1c(nccc1)OCC)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CCOc1ncccc1C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-25-19-18(10-7-12-21-19)20(24)22(2)14-16-11-13-23(15-16)17-8-5-4-6-9-17/h4-10,12,16H,3,11,13-15H2,1-2H3
• InChIKey: NIYRBLHPUAPUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: 2-ethoxy-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.671102
• LogD (pH = 7.4): 2.8203971
• Log P: 2.8226752
• 摩尔折射率: 100.366 cm^3
• 极化性: 37.68307 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6