2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 361719
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(C1CN(Cc2nc(ccc2)C)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H26N2O2/c1-17-5-3-7-22(25-17)16-26-12-4-6-21(15-26)24(27)20-9-8-19-14-23(28-2)11-10-18(19)13-20/h3,5,7-11,13-14,21H,4,6,12,15-16H2,1-2H3
• InChIKey: XXLDPDOCCFMHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: (6-methoxy-2-naphthyl){1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.420315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.008703
• LogD (pH = 7.4): 3.506485
• Log P: 3.724875
• 摩尔折射率: 111.4715 cm^3
• 极化性: 44.606647 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -3.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4