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

• ChemBase编号: 567353
• 分子式: C26H27NO3
• 平均质量: 401.49748
• 单一同位素质量: 401.19909373
• SMILES: C(=O)(C1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H27NO3/c1-18(28)20-6-3-5-19(13-20)16-27-12-4-7-24(17-27)26(29)23-9-8-22-15-25(30-2)11-10-21(22)14-23/h3,5-6,8-11,13-15,24H,4,7,12,16-17H2,1-2H3
• InChIKey: QEIJMOQLVGAFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(6-methoxy-2-naphthoyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4762087
• LogD (pH = 7.4): 4.0276084
• Log P: 4.2873526
• 摩尔折射率: 119.9619 cm^3
• 极化性: 47.468845 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.90339

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.94
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5