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

• ChemBase编号: 522672
• 分子式: C17H23ClF2N2O
• 平均质量: 344.8271264
• 单一同位素质量: 344.14669749
• SMILES: c1(c(c(CN2CCC(N3CCC(CC3)O)CC2)ccc1F)F)Cl
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H23ClF2N2O/c18-16-15(19)2-1-12(17(16)20)11-21-7-3-13(4-8-21)22-9-5-14(23)6-10-22/h1-2,13-14,23H,3-11H2
• InChIKey: QZXDSSDFULJKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3893983
• LogD (pH = 7.4): -0.11092242
• Log P: 2.1489568
• 摩尔折射率: 89.0137 cm^3
• 极化性: 34.097878 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: 2.46
• LOG S: -2.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3