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

• ChemBase编号: 363310
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(C1CN(Cc2ncccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C23H24N2O2/c1-27-22-10-9-17-13-19(8-7-18(17)14-22)23(26)20-5-4-12-25(15-20)16-21-6-2-3-11-24-21/h2-3,6-11,13-14,20H,4-5,12,15-16H2,1H3
• InChIKey: ABNMRAPJUZZUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}pyridine
• 别名: (6-methoxy-2-naphthyl)[1-(2-pyridinylmethyl)-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): 1.9747491
• LogD (pH = 7.4): 3.4122586
• Log P: 3.5935047
• 摩尔折射率: 106.88 cm^3
• 极化性: 42.839653 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: 3.96
• LOG S: -3.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4