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

• ChemBase编号: 355955
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)COc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H30N4O3/c1-21-8-3-4-10-24(21)25-19-32-30(23-9-7-15-31-18-23)33-29(25)22-13-16-34(17-14-22)28(35)20-37-27-12-6-5-11-26(27)36-2/h3-12,15,18-19,22H,13-14,16-17,20H2,1-2H3
• InChIKey: QZJNXIVUZKKJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.581858
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5423884
• LogD (pH = 7.4): 4.550991
• Log P: 4.5511017
• 摩尔折射率: 153.1682 cm^3
• 极化性: 56.823666 Å^3
• 极化表面积: 77.44 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: 3.35
• LOG S: -5.31
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6