3-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 678094
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H24N4O3/c1-11-10-12(2)20-17(24)14(11)18(25)22-7-4-13(5-8-22)15(23)16-19-6-9-21(16)3/h6,9-10,13,15,23H,4-5,7-8H2,1-3H3,(H,20,24)
• InChIKey: GJUYYBRMLQOSBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.031771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7794818
• LogD (pH = 7.4): -0.42470816
• Log P: -0.41658926
• 摩尔折射率: 95.915 cm^3
• 极化性: 35.810543 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: -0.52
• LOG S: -2.58
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3