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

• ChemBase编号: 497978
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)Nc1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)N1CCC(CC1)N1CCCC(C1)O)C
• InChI: InChI=1S/C19H29N3O3/c1-14-5-6-17(25-2)12-18(14)20-19(24)21-10-7-15(8-11-21)22-9-3-4-16(23)13-22/h5-6,12,15-16,23H,3-4,7-11,13H2,1-2H3,(H,20,24)
• InChIKey: LRXDNRIIYDFUNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7821218
• LogD (pH = 7.4): -0.2590705
• Log P: 1.4827815
• 摩尔折射率: 99.8501 cm^3
• 极化性: 37.892693 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3