{1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol

• ChemBase编号: 458278
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: N1(Cc2c(Cl)cncc2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccncc1Cl)CC(C)C
• InChI: InChI=1S/C16H25ClN2O/c1-13(2)8-16(12-20)5-3-7-19(11-16)10-14-4-6-18-9-15(14)17/h4,6,9,13,20H,3,5,7-8,10-12H2,1-2H3
• InChIKey: OECOUSUJBCKWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• 别名: {1-[(3-chloropyridin-4-yl)methyl]-3-isobutylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5197551
• LogD (pH = 7.4): 2.2489097
• Log P: 2.7897398
• 摩尔折射率: 83.7856 cm^3
• 极化性: 32.981895 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.78
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5