2-(4-chlorophenoxy)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 336609
• 分子式: C29H27ClN4O2
• 平均质量: 499.00328
• 单一同位素质量: 498.1822538
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C29H27ClN4O2/c1-20-5-2-3-7-25(20)26-18-32-29(22-6-4-14-31-17-22)33-28(26)21-12-15-34(16-13-21)27(35)19-36-24-10-8-23(30)9-11-24/h2-11,14,17-18,21H,12-13,15-16,19H2,1H3
• InChIKey: SCBLLRVPMBNVRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.302661
• LogD (pH = 7.4): 5.311263
• Log P: 5.311374
• 摩尔折射率: 151.5098 cm^3
• 极化性: 56.1461 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -6.33
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6