1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 474579
• 分子式: C17H23ClF2N2O
• 平均质量: 344.8271264
• 单一同位素质量: 344.14669749
• SMILES: c1(c(c(ccc1F)Cl)F)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C17H23ClF2N2O/c18-15-1-2-16(19)14(17(15)20)11-21-7-3-12(4-8-21)22-9-5-13(23)6-10-22/h1-2,12-13,23H,3-11H2
• InChIKey: IEKCDCCXBJXHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3-chloro-2,6-difluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(3-chloro-2,6-difluorobenzyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3418556
• LogD (pH = 7.4): -0.052998997
• Log P: 2.1489568
• 摩尔折射率: 89.0137 cm^3
• 极化性: 34.06928 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.3
• LOG S: -2.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3