4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 748641
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-4-7-18(21-13-14)20(25)8-10-23(11-9-20)19(24)22-17-6-5-16(26-3)12-15(17)2/h4-7,12-13,25H,8-11H2,1-3H3,(H,22,24)
• InChIKey: LEGOGCQLRXRMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.341287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2098238
• LogD (pH = 7.4): 2.3266802
• Log P: 2.3284137
• 摩尔折射率: 101.6343 cm^3
• 极化性: 38.341892 Å^3
• 极化表面积: 74.69 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: 1.52
• LOG S: -3.09
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3