2-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}pyridine

• ChemBase编号: 684328
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(C1CN(CCc2ncccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)CCc1ccccn1
• InChI: InChI=1S/C24H26N2O2/c1-28-23-10-9-18-15-20(8-7-19(18)16-23)24(27)21-5-4-13-26(17-21)14-11-22-6-2-3-12-25-22/h2-3,6-10,12,15-16,21H,4-5,11,13-14,17H2,1H3
• InChIKey: HLOQAYIGZFRNFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}pyridine
• IUPAC传统名: 2-{2-[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]ethyl}pyridine
• 别名: (6-methoxy-2-naphthyl)[1-(2-pyridin-2-ylethyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.425573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1256758
• LogD (pH = 7.4): 2.9033887
• Log P: 3.8305175
• 摩尔折射率: 111.5794 cm^3
• 极化性: 44.609035 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.91
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6