3-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 596617
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C19H23N3O3/c1-12-11-15(18(24)21-13(12)2)19(25)22-9-6-14(7-10-22)17(23)16-5-3-4-8-20-16/h3-5,8,11,14,17,23H,6-7,9-10H2,1-2H3,(H,21,24)
• InChIKey: DVJPGVGUXGXLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-({4-[hydroxy(2-pyridinyl)methyl]-1-piperidinyl}carbonyl)-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.001403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21947184
• LogD (pH = 7.4): 0.2680808
• Log P: 0.2688377
• 摩尔折射率: 96.0574 cm^3
• 极化性: 36.313656 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: -0.28
• LOG S: -1.46
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3