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

• ChemBase编号: 431750
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)C(c2ccccc2)OC)CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C29H28N4O2/c1-35-27(23-11-6-3-7-12-23)29(34)33-17-14-22(15-18-33)26-25(21-9-4-2-5-10-21)20-31-28(32-26)24-13-8-16-30-19-24/h2-13,16,19-20,22,27H,14-15,17-18H2,1H3
• InChIKey: SOCWKZDQLKHEKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4215045
• LogD (pH = 7.4): 4.4301114
• Log P: 4.4302225
• 摩尔折射率: 146.513 cm^3
• 极化性: 54.420235 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.71
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5