N-(3-chloro-5-fluorophenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 608105
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)Nc1cc(cc(c1)F)Cl
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c18-12-8-13(19)10-14(9-12)20-17(24)21-6-3-15(4-7-21)22-5-1-2-16(23)11-22/h8-10,15-16,23H,1-7,11H2,(H,20,24)
• InChIKey: RGOJVFIWQSNLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-5-fluorophenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-5-fluorophenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-5-fluorophenyl)-3-hydroxy-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 12.623953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3911245
• LogD (pH = 7.4): 0.13192622
• Log P: 1.8737781
• 摩尔折射率: 93.3669 cm^3
• 极化性: 35.212143 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2