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

• ChemBase编号: 504330
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C(c2ccccc2)OC)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H28N4O2/c1-35-27(22-11-6-3-7-12-22)29(34)33-18-8-13-24(20-33)26-25(21-9-4-2-5-10-21)19-31-28(32-26)23-14-16-30-17-15-23/h2-7,9-12,14-17,19,24,27H,8,13,18,20H2,1H3
• InChIKey: GZCBVAZUZZBJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5735455
• LogD (pH = 7.4): 4.576129
• Log P: 4.5761623
• 摩尔折射率: 146.359 cm^3
• 极化性: 54.418068 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: 4.89
• LOG S: -4.76
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5