1-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 828987
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)N2CCCC(C2)O)c(cc1OC)Cl
• InChI: InChI=1S/C19H29ClN2O3/c1-24-18-10-14(17(20)11-19(18)25-2)12-21-8-5-15(6-9-21)22-7-3-4-16(23)13-22/h10-11,15-16,23H,3-9,12-13H2,1-2H3
• InChIKey: ONIRHLQZURVOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-(2-chloro-4,5-dimethoxybenzyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8476207
• LogD (pH = 7.4): -0.39506736
• Log P: 2.0056133
• 摩尔折射率: 101.2865 cm^3
• 极化性: 39.70564 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.91
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5