3-chloro-5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 479699
• 分子式: C12H15ClN2O4
• 平均质量: 286.7115
• 单一同位素质量: 286.07203465
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C12H15ClN2O4/c13-9-4-8(5-14-10(9)17)11(18)15-3-1-2-12(19,6-15)7-16/h4-5,16,19H,1-3,6-7H2,(H,14,17)
• InChIKey: BEYAERSPCTWLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[3-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.242634
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2378308
• LogD (pH = 7.4): -1.243244
• Log P: -1.2377598
• 摩尔折射率: 70.1368 cm^3
• 极化性: 26.554476 Å^3
• 极化表面积: 89.87 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: 3
• Log P: -2.5
• LOG S: -0.47
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2