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

• ChemBase编号: 490139
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: CCc1cc(Cl)ccc1NC(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C19H28ClN3O2/c1-2-14-12-15(20)5-6-18(14)21-19(25)22-10-7-16(8-11-22)23-9-3-4-17(24)13-23/h5-6,12,16-17,24H,2-4,7-11,13H2,1H3,(H,21,25)
• InChIKey: AAQLPFYAKRJIGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.481447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5758374
• LogD (pH = 7.4): 0.94721407
• Log P: 2.6890662
• 摩尔折射率: 102.7927 cm^3
• 极化性: 39.082775 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.95
• LOG S: -4.39
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3