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

• ChemBase编号: 834766
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c1(C(=O)C2CN(Cc3cc(OCCO)ccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C24H31NO4/c1-17-12-21(13-18(2)24(17)28-3)23(27)20-7-5-9-25(16-20)15-19-6-4-8-22(14-19)29-11-10-26/h4,6,8,12-14,20,26H,5,7,9-11,15-16H2,1-3H3
• InChIKey: VYSYUUKOWWVMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4104027
• LogD (pH = 7.4): 3.1787877
• Log P: 3.919298
• 摩尔折射率: 115.9468 cm^3
• 极化性: 44.686108 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