N-(2,2-dimethyloxan-4-yl)-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 629059
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: c1(c(C(=O)NC2CC(OCC2)(C)C)ccc(n1)c1cc(ccc1)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(ccc1C(=O)NC1CCOC(C1)(C)C)c1cccc(c1)C
• InChI: InChI=1S/C25H33N3O3/c1-17-5-4-6-18(15-17)22-8-7-21(23(27-22)28-12-9-20(29)10-13-28)24(30)26-19-11-14-31-25(2,3)16-19/h4-8,15,19-20,29H,9-14,16H2,1-3H3,(H,26,30)
• InChIKey: VLCGWXUQTOSZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-2-(4-hydroxypiperidin-1-yl)-6-(3-methylphenyl)pyridine-3-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(4-hydroxy-1-piperidinyl)-6-(3-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.364891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0049314
• LogD (pH = 7.4): 3.054613
• Log P: 3.0552857
• 摩尔折射率: 123.6805 cm^3
• 极化性: 48.071552 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -6.74
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4