1-(2-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 476571
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(=O)n(CC(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)cccn1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H21N3O3S/c1-26-16-8-3-2-7-15(16)18(24)14-6-4-10-21(12-14)17(23)13-22-11-5-9-20-19(22)25/h2-3,5,7-9,11,14H,4,6,10,12-13H2,1H3
• InChIKey: XEFQAOWVEAOOQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-(2-{3-[2-(methylthio)benzoyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.853234
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3071367
• LogD (pH = 7.4): 1.3071368
• Log P: 1.3071368
• 摩尔折射率: 102.4796 cm^3
• 极化性: 38.829514 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 5