1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 475140
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(scc(c1)CN1CC(c2ncncc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H19N3OS/c1-12(20)16-7-13(10-21-16)8-19-6-2-3-14(9-19)15-4-5-17-11-18-15/h4-5,7,10-11,14H,2-3,6,8-9H2,1H3
• InChIKey: IKUPDGPVESFPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-{4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19465372
• LogD (pH = 7.4): 1.752873
• Log P: 2.018641
• 摩尔折射率: 84.7914 cm^3
• 极化性: 32.30272 Å^3

Provided by Chembridge

• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.01