1-(4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 362131
• 分子式: C30H28N4O2
• 平均质量: 476.56892
• 单一同位素质量: 476.22122616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H28N4O2/c1-20-6-3-4-8-26(20)27-19-32-29(25-7-5-15-31-18-25)33-28(27)23-13-16-34(17-14-23)30(36)24-11-9-22(10-12-24)21(2)35/h3-12,15,18-19,23H,13-14,16-17H2,1-2H3
• InChIKey: FRMAEHRUTGWHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[4-({4-[5-(2-methylphenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.865215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4513745
• LogD (pH = 7.4): 4.4599767
• Log P: 4.460088
• 摩尔折射率: 151.8162 cm^3
• 极化性: 55.318546 Å^3
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -6.41
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 5