1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 530489
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(C2CCN(Cc3cc(c(cc3)F)Cl)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H24ClFN2O/c18-16-11-13(1-2-17(16)19)12-20-7-3-14(4-8-20)21-9-5-15(22)6-10-21/h1-2,11,14-15,22H,3-10,12H2
• InChIKey: UYWPICGESJLFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(3-chloro-4-fluorobenzyl)-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): -1.8304358
• LogD (pH = 7.4): -0.31449214
• Log P: 2.006255
• 摩尔折射率: 88.7973 cm^3
• 极化性: 34.35378 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: 2.26
• LOG S: -2.5
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3