3-chloro-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 493264
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-10-18-5-2-14(20-10)11-3-6-21(7-4-11)16(23)12-8-13(17)15(22)19-9-12/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,22)
• InChIKey: BZTHYRGVJCSJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98169714
• LogD (pH = 7.4): 0.97641474
• Log P: 0.982076
• 摩尔折射率: 88.1278 cm^3
• 极化性: 32.937366 Å^3
• 极化表面积: 75.19 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: 1
• Log P: -1.01
• LOG S: -2.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2