1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 368511
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C2CCN(c3cc(c(cc3)C)Cl)CC2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H27ClN2O2/c1-14-3-4-16(11-17(14)19)20-9-5-15(6-10-20)21-8-2-7-18(23,12-21)13-22/h3-4,11,15,22-23H,2,5-10,12-13H2,1H3
• InChIKey: LBXBSXCBGBDNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1'-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.575593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0921848
• LogD (pH = 7.4): 0.33423766
• Log P: 2.2346911
• 摩尔折射率: 95.4691 cm^3
• 极化性: 36.6639 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.95
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3