N-(2-chloro-5-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 758522
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-13-4-5-16(19)17(11-13)20-18(24)21-9-6-14(7-10-21)22-8-2-3-15(23)12-22/h4-5,11,14-15,23H,2-3,6-10,12H2,1H3,(H,20,24)
• InChIKey: ABJOVWRDXHHRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-4-(3-hydroxypiperidin-1-yl)piperidine-1-carboxamide
• 别名: N-(2-chloro-5-methylphenyl)-3-hydroxy-1,4'-bipiperidine-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0204021
• LogD (pH = 7.4): 0.5026465
• Log P: 2.2444975
• 摩尔折射率: 98.1917 cm^3
• 极化性: 37.258698 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: 2.02
• LOG S: -3.49
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 2