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

• ChemBase编号: 637000
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2CCCCC2)c(c2cc(c(cc2)OC)C)nccc1
• Canonical SMILES: COc1ccc(cc1C)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H22N2O2/c1-14-13-15(8-9-17(14)23-2)18-16(7-6-10-20-18)19(22)21-11-4-3-5-12-21/h6-10,13H,3-5,11-12H2,1-2H3
• InChIKey: XVLHYDUDUQPRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2889938
• LogD (pH = 7.4): 3.29271
• Log P: 3.2927577
• 摩尔折射率: 91.1835 cm^3
• 极化性: 35.99195 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: 2.15
• LOG S: -3.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3