2-(4-methoxy-3-methylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 553166
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(c(cc2)OC)C)nccc1
• Canonical SMILES: COc1ccc(cc1C)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C18H20N2O2/c1-13-12-14(7-8-16(13)22-2)17-15(6-5-9-19-17)18(21)20-10-3-4-11-20/h5-9,12H,3-4,10-11H2,1-2H3
• InChIKey: SPYPHEBSBLLDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-(4-methoxy-3-methylphenyl)-3-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.844425
• LogD (pH = 7.4): 2.8481414
• Log P: 2.848189
• 摩尔折射率: 86.5825 cm^3
• 极化性: 34.146767 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3