3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 510792
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-12-10-13(2)20-16(22)15(12)17(23)21-8-5-18(24,6-9-21)14-4-3-7-19-11-14/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3,(H,20,22)
• InChIKey: UHVVUAVHAOPMPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6159045
• LogD (pH = 7.4): -0.5622535
• Log P: -0.5614225
• 摩尔折射率: 91.9059 cm^3
• 极化性: 34.474598 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.51
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2