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

• ChemBase编号: 494606
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)OCCO)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-27-21-10-7-18(14-22(21)28-2)23(26)19-4-3-11-24(16-19)15-17-5-8-20(9-6-17)29-13-12-25/h5-10,14,19,25H,3-4,11-13,15-16H2,1-2H3
• InChIKey: RFMXAKKQWOZMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34296787
• LogD (pH = 7.4): 2.0966501
• Log P: 2.734784
• 摩尔折射率: 112.3276 cm^3
• 极化性: 43.67514 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.89
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7