2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 605472
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)OCCO)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C24H31NO4/c1-17-13-21(14-18(2)24(17)28-3)23(27)20-5-4-10-25(16-20)15-19-6-8-22(9-7-19)29-12-11-26/h6-9,13-14,20,26H,4-5,10-12,15-16H2,1-3H3
• InChIKey: HLEFHIHJHOIUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: {1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.092102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3942027
• LogD (pH = 7.4): 3.1639245
• Log P: 3.919298
• 摩尔折射率: 115.9468 cm^3
• 极化性: 44.686073 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.02
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7