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

• ChemBase编号: 852424
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C16H19N3O2S/c1-10-9-11(2)18-14(20)13(10)16(21)19-7-4-3-5-12(19)15-17-6-8-22-15/h6,8-9,12H,3-5,7H2,1-2H3,(H,18,20)
• InChIKey: PTDGSJZFMJZJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.54
• 极化表面积: 66.06 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.033767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2085366
• LogD (pH = 7.4): 1.2086117
• Log P: 1.2087033
• 摩尔折射率: 86.8716 cm^3
• 极化性: 32.55216 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2