(5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 777631
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: c1(C(=O)C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-21-8-6-16(11-18(21)15-26)13-25-10-4-5-17(14-25)23(27)20-12-19(24)7-9-22(20)28-2/h6-9,11-12,17,26H,3-5,10,13-15H2,1-2H3
• InChIKey: JRBDLCTVCPPVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[3-(5-chloro-2-methoxybenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (5-chloro-2-methoxyphenyl){1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.646383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7559953
• LogD (pH = 7.4): 3.4050949
• Log P: 3.77606
• 摩尔折射率: 115.9414 cm^3
• 极化性: 44.855843 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: 4.52
• LOG S: -4.29
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5