1-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 719122
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(C2CCN(Cc3cc(cc(c3)F)Cl)CC2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H24ClFN2O/c18-14-9-13(10-15(19)11-14)12-20-5-1-16(2-6-20)21-7-3-17(22)4-8-21/h9-11,16-17,22H,1-8,12H2
• InChIKey: KUBHCXOZRQZUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-(3-chloro-5-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): -1.8119094
• LogD (pH = 7.4): -0.2925966
• Log P: 2.006255
• 摩尔折射率: 88.7973 cm^3
• 极化性: 34.330593 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: 1.71
• LOG S: -2.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3