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

• ChemBase编号: 351457
• 分子式: C25H26ClN3O2
• 平均质量: 435.94584
• 单一同位素质量: 435.17135477
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CN(C(=O)COc2c(Cl)cccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)COc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C25H26ClN3O2/c1-18-27-15-21(14-19-8-3-2-4-9-19)25(28-18)20-10-7-13-29(16-20)24(30)17-31-23-12-6-5-11-22(23)26/h2-6,8-9,11-12,15,20H,7,10,13-14,16-17H2,1H3
• InChIKey: QKBWLSPXHCLBAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone
• 别名: 5-benzyl-4-{1-[(2-chlorophenoxy)acetyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 16.578123
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7680364
• LogD (pH = 7.4): 4.768172
• Log P: 4.7681737
• 摩尔折射率: 122.2858 cm^3
• 极化性: 47.18421 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.92
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6