2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methyl-4H-pyran-4-one

• ChemBase编号: 683603
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H20N2O4/c1-12-10-14(21)11-16(24-12)18(23)20-8-5-13(6-9-20)17(22)15-4-2-3-7-19-15/h2-4,7,10-11,13,17,22H,5-6,8-9H2,1H3
• InChIKey: CNIJPONACQPNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-6-methylpyran-4-one
• 别名: 2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}carbonyl)-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.590813
• LogD (pH = 7.4): 0.63951665
• Log P: 0.6401775
• 摩尔折射率: 90.8966 cm^3
• 极化性: 34.043106 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.07
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 3