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

• ChemBase编号: 748789
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H25N3O2S/c1-12-11-13(2)18-16(21)15(12)17(22)20-5-3-14(4-6-20)19-7-9-23-10-8-19/h11,14H,3-10H2,1-2H3,(H,18,21)
• InChIKey: GZJWAPHJYHVWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.906291
• LogD (pH = 7.4): -1.1851459
• Log P: 0.07791338
• 摩尔折射率: 96.6475 cm^3
• 极化性: 36.38086 Å^3
• 极化表面积: 52.65 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: 0.64
• LOG S: -2.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2