{1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 328184
• 分子式: C18H28ClNO4
• 平均质量: 357.87222
• 单一同位素质量: 357.17068606
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cc(Cl)cc(c1OC)OC
• InChI: InChI=1S/C18H28ClNO4/c1-22-8-6-18(13-21)5-4-7-20(12-18)11-14-9-15(19)10-16(23-2)17(14)24-3/h9-10,21H,4-8,11-13H2,1-3H3
• InChIKey: MBJLLCLNJWOEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3-(2-methoxyethyl)piperidin-3-yl}methanol
• 别名: [1-(5-chloro-2,3-dimethoxybenzyl)-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30450892
• LogD (pH = 7.4): 1.8824503
• Log P: 2.16693
• 摩尔折射率: 96.3992 cm^3
• 极化性: 37.76865 Å^3
• 极化表面积: 51.16 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: 2.24
• LOG S: -2.71
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 8