3-[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 734542
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H22N4O3/c1-12-9-13(2)19-15(22)14(12)16(23)21-6-3-17(24,4-7-21)10-20-8-5-18-11-20/h5,8-9,11,24H,3-4,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: XDKMOVWEPFXBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6915662
• LogD (pH = 7.4): -1.2271631
• Log P: -1.1612962
• 摩尔折射率: 91.3907 cm^3
• 极化性: 33.979706 Å^3
• 极化表面积: 87.46 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: -0.88
• LOG S: -2.17
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3