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

• ChemBase编号: 454714
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(C1CN(Cc2cnccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C23H24N2O2/c1-27-22-9-8-18-12-20(7-6-19(18)13-22)23(26)21-5-3-11-25(16-21)15-17-4-2-10-24-14-17/h2,4,6-10,12-14,21H,3,5,11,15-16H2,1H3
• InChIKey: XBTGMSHPLDNZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.421104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1647273
• LogD (pH = 7.4): 2.910691
• Log P: 3.5120327
• 摩尔折射率: 107.4022 cm^3
• 极化性: 42.83878 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: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4