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

• ChemBase编号: 343966
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C31H32N4O2/c1-22-6-3-4-8-27(22)28-21-33-31(25-7-5-17-32-20-25)34-30(28)24-15-18-35(19-16-24)29(36)14-11-23-9-12-26(37-2)13-10-23/h3-10,12-13,17,20-21,24H,11,14-16,18-19H2,1-2H3
• InChIKey: OLPWFWRHBTWNKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methoxyphenyl)-1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(4-methoxyphenyl)propanoyl]-4-piperidinyl}-5-(2-methylphenyl)-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): 5.280606
• LogD (pH = 7.4): 5.289208
• Log P: 5.289319
• 摩尔折射率: 156.529 cm^3
• 极化性: 58.020424 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.44
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6