6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 708331
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-20-15(10-18(23)21-12)14-6-4-8-22(11-14)19(24)17-9-13-5-2-3-7-16(13)25-17/h2-3,5,7,9-10,14H,4,6,8,11H2,1H3,(H,20,21,23)
• InChIKey: PATQBZFIVOARFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7480927
• LogD (pH = 7.4): 3.7480931
• Log P: 3.7481039
• 摩尔折射率: 97.8708 cm^3
• 极化性: 37.996536 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2