3-(1,3-benzothiazol-2-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 453513
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c24-17-10-15(20-12-21-17)13-4-3-9-23(11-13)19(25)8-7-18-22-14-5-1-2-6-16(14)26-18/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,20,21,24)
• InChIKey: WWGGTTPEBLUTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-2-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,3-benzothiazol-2-yl)-1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626064
• LogD (pH = 7.4): 2.6261487
• Log P: 2.6261704
• 摩尔折射率: 99.2707 cm^3
• 极化性: 39.246376 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4