5,6-dimethyl-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 500387
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-12-10-15(17(22)20-13(12)2)18(23)21-9-4-3-7-16(21)14-6-5-8-19-11-14/h5-6,8,10-11,16H,3-4,7,9H2,1-2H3,(H,20,22)
• InChIKey: DONAGBBDGWGAEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0382937
• LogD (pH = 7.4): 1.1058334
• Log P: 1.1068823
• 摩尔折射率: 90.1042 cm^3
• 极化性: 33.842834 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -0.84
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2