1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 420381
• 分子式: C17H18ClFN2O2
• 平均质量: 336.7884232
• 单一同位素质量: 336.10408373
• SMILES: c1(n(cc(c1)Cl)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C17H18ClFN2O2/c1-20-11-13(18)10-15(20)16(22)21-8-6-17(23,7-9-21)12-2-4-14(19)5-3-12/h2-5,10-11,23H,6-9H2,1H3
• InChIKey: JKXXHSLXMSIHOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.966628
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2078476
• LogD (pH = 7.4): 2.2078474
• Log P: 2.2078476
• 摩尔折射率: 87.7105 cm^3
• 极化性: 32.930435 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.72
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2