1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 367185
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(C)ncc1Cc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C23H25N3OS/c1-17-24-15-21(13-18-5-3-2-4-6-18)23(25-17)20-7-10-26(11-8-20)22(27)14-19-9-12-28-16-19/h2-6,9,12,15-16,20H,7-8,10-11,13-14H2,1H3
• InChIKey: DMRYCFWIHDYNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 5-benzyl-2-methyl-4-[1-(3-thienylacetyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1133842
• LogD (pH = 7.4): 4.1135225
• Log P: 4.1135244
• 摩尔折射率: 113.5006 cm^3
• 极化性: 43.27106 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.51
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5