2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 473241
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(N2CCC(c3ncc(cc3)C)(CC2)O)nccc1)C(=O)N(C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-6-7-16(21-13-14)19(25)8-11-23(12-9-19)17-15(5-4-10-20-17)18(24)22(2)3/h4-7,10,13,25H,8-9,11-12H2,1-3H3
• InChIKey: LHTBHVCVJUUPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1420298
• LogD (pH = 7.4): 1.4000738
• Log P: 1.4039679
• 摩尔折射率: 98.2538 cm^3
• 极化性: 36.645794 Å^3
• 极化表面积: 69.56 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: 1
• Log P: -0.43
• LOG S: -2.62
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3