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

• ChemBase编号: 505010
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCOc1ccccc1
• InChI: InChI=1S/C30H30N4O2/c1-22-8-5-6-12-26(22)27-21-32-30(24-9-7-16-31-20-24)33-29(27)23-13-17-34(18-14-23)28(35)15-19-36-25-10-3-2-4-11-25/h2-12,16,20-21,23H,13-15,17-19H2,1H3
• InChIKey: ZQDUFWCNHQQWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-3-phenoxypropan-1-one
• 别名: 5-(2-methylphenyl)-4-[1-(3-phenoxypropanoyl)-4-piperidinyl]-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): 4.929253
• LogD (pH = 7.4): 4.9378552
• Log P: 4.9379663
• 摩尔折射率: 151.4044 cm^3
• 极化性: 56.176907 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.19
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7