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

• ChemBase编号: 396899
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(c(cnc(n1)C)Cc1ccccc1)C1CN(C(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCCC(C1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c1-19-27-16-22(15-20-9-4-3-5-10-20)26(28-19)21-11-8-14-29(17-21)25(30)18-32-24-13-7-6-12-23(24)31-2/h3-7,9-10,12-13,16,21H,8,11,14-15,17-18H2,1-2H3
• InChIKey: YHCUXXJLCANGEN-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[3-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: 5-benzyl-4-{1-[(2-methoxyphenoxy)acetyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 16.57613
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.007764
• LogD (pH = 7.4): 4.0078998
• Log P: 4.007901
• 摩尔折射率: 123.9442 cm^3
• 极化性: 47.820515 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.89
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6