1-(3-chlorophenyl)-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one

• ChemBase编号: 615383
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: N1(C(=O)CN(C(=O)c2nc(CO)ccc2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O3/c18-12-3-1-5-14(9-12)21-8-7-20(10-16(21)23)17(24)15-6-2-4-13(11-22)19-15/h1-6,9,22H,7-8,10-11H2
• InChIKey: IDBSOILQVRAQEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.906305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96240336
• LogD (pH = 7.4): 0.9624091
• Log P: 0.96240926
• 摩尔折射率: 89.0082 cm^3
• 极化性: 34.08211 Å^3
• 极化表面积: 73.74 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: 1
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3