1-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 428772
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(scc(c1)CN1CCC(c2ncncc2C)CC1)C(=O)C
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H21N3OS/c1-12-8-18-11-19-17(12)15-3-5-20(6-4-15)9-14-7-16(13(2)21)22-10-14/h7-8,10-11,15H,3-6,9H2,1-2H3
• InChIKey: SBXZDDXSIQXIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6495151
• LogD (pH = 7.4): 2.1536758
• Log P: 2.376155
• 摩尔折射率: 89.9866 cm^3
• 极化性: 34.067104 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4