6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 613556
• 分子式: C15H16ClN3O2S
• 平均质量: 337.82444
• 单一同位素质量: 337.06517545
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(C(=O)c2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C15H16ClN3O2S/c1-9-17-11(8-14(20)18-9)10-4-6-19(7-5-10)15(21)12-2-3-13(16)22-12/h2-3,8,10H,4-7H2,1H3,(H,17,18,20)
• InChIKey: HIRACDVIDLTRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5875123
• LogD (pH = 7.4): 1.5826198
• Log P: 1.5875784
• 摩尔折射率: 86.4856 cm^3
• 极化性: 32.511856 Å^3
• 极化表面积: 61.77 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: 0.81
• LOG S: -2.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2