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

• ChemBase编号: 590535
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1c(CN2CCC(CC2)(O)c2cccnc2)cc(cc1OC)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-24-17-11-16(20)10-14(18(17)25-2)13-22-8-5-19(23,6-9-22)15-4-3-7-21-12-15/h3-4,7,10-12,23H,5-6,8-9,13H2,1-2H3
• InChIKey: QKOBUXKDNRSOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36367008
• LogD (pH = 7.4): 1.789679
• Log P: 1.9519737
• 摩尔折射率: 98.4015 cm^3
• 极化性: 38.387215 Å^3
• 极化表面积: 54.82 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: 1.4
• LOG S: -2.03
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5