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

• ChemBase编号: 328278
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C18H21N3O3/c1-12-10-14(11-16(22)20-12)18(24)21-8-5-13(6-9-21)17(23)15-4-2-3-7-19-15/h2-4,7,10-11,13,17,23H,5-6,8-9H2,1H3,(H,20,22)
• InChIKey: DIEIGDPUMSDVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.965764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1760796
• LogD (pH = 7.4): -0.12747794
• Log P: -0.12671278
• 摩尔折射率: 91.7003 cm^3
• 极化性: 34.476185 Å^3
• 极化表面积: 82.53 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: -0.87
• LOG S: -0.85
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3