4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase编号: 628150
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H23ClFN3O2/c1-20-6-4-17(24,5-7-20)16(23)22-10-8-21(9-11-22)13-2-3-15(19)14(18)12-13/h2-3,12,24H,4-11H2,1H3
• InChIKey: AMYVXMSUQZSHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• 别名: 4-{[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]carbonyl}-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.7271185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.344555
• LogD (pH = 7.4): 0.42880404
• Log P: 1.3397554
• 摩尔折射率: 93.0222 cm^3
• 极化性: 35.24959 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.13
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2