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

• ChemBase编号: 511521
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: N1(C2CN(Cc3cc(c(c(c3)OC)OC)Cl)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C20H31ClN2O3/c1-25-19-11-16(10-18(21)20(19)26-2)12-22-7-3-4-17(13-22)23-8-5-15(14-24)6-9-23/h10-11,15,17,24H,3-9,12-14H2,1-2H3
• InChIKey: ATTQTYQICMJPAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95391136
• LogD (pH = 7.4): 0.3716626
• Log P: 2.4662142
• 摩尔折射率: 106.1045 cm^3
• 极化性: 41.566933 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.42
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4