2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 390092
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H21N3O3S/c1-13-10-16(23)21-19(20-13)26-12-17(24)22-9-5-8-15(11-22)18(25)14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: CLVKMWRPECXXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]thio}-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8569839
• LogD (pH = 7.4): 1.8385928
• Log P: 1.8572255
• 摩尔折射率: 102.9809 cm^3
• 极化性: 38.87346 Å^3
• 极化表面积: 78.84 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: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5