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

• ChemBase编号: 697534
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-12-20-15(11-18(23)21-12)13-6-8-22(9-7-13)19(24)17-10-14-4-2-3-5-16(14)25-17/h2-5,11,13,17H,6-10H2,1H3,(H,20,21,23)
• InChIKey: JUYLKRDQVCTFRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0438457
• LogD (pH = 7.4): 3.0438468
• Log P: 3.0438576
• 摩尔折射率: 99.6904 cm^3
• 极化性: 38.03338 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: 1.37
• LOG S: -2.96
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2