1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 325450
• 分子式: C26H28ClN3O4
• 平均质量: 481.97122
• 单一同位素质量: 481.17683407
• SMILES: c1(c(C2CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CCC2)ncnc1)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)c2ncncc2c2ccccc2Cl)cc(c1OC)OC
• InChI: InChI=1S/C26H28ClN3O4/c1-32-22-11-17(12-23(33-2)26(22)34-3)13-24(31)30-10-6-7-18(15-30)25-20(14-28-16-29-25)19-8-4-5-9-21(19)27/h4-5,8-9,11-12,14,16,18H,6-7,10,13,15H2,1-3H3
• InChIKey: XRYCPNKICYCARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(2-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 5-(2-chlorophenyl)-4-{1-[(3,4,5-trimethoxyphenyl)acetyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6631188
• LogD (pH = 7.4): 3.663129
• Log P: 3.6631293
• 摩尔折射率: 131.2098 cm^3
• 极化性: 51.88022 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.93
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 4