4,6-dimethyl-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 502023
• 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(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-12-10-13(2)20-17(22)16(12)18(23)21-9-4-3-7-15(21)14-6-5-8-19-11-14/h5-6,8,10-11,15H,3-4,7,9H2,1-2H3,(H,20,22)
• InChIKey: SUSFIEHKSKQJMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0382938
• LogD (pH = 7.4): 1.1058401
• 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: 0.8
• LOG S: -0.85
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2