4-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 754937
• 分子式: C28H25FN4O2
• 平均质量: 468.5221032
• 单一同位素质量: 468.19615428
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)c2c(F)cccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)c1ccccc1F)c1ccncc1
• InChI: InChI=1S/C28H25FN4O2/c1-35-22-6-4-5-21(17-22)24-18-31-27(20-9-13-30-14-10-20)32-26(24)19-11-15-33(16-12-19)28(34)23-7-2-3-8-25(23)29/h2-10,13-14,17-19H,11-12,15-16H2,1H3
• InChIKey: BIGJTKDOKDSLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-fluorobenzoyl)-4-piperidinyl]-5-(3-methoxyphenyl)-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): 4.437161
• LogD (pH = 7.4): 4.439723
• Log P: 4.439756
• 摩尔折射率: 143.0518 cm^3
• 极化性: 51.944527 Å^3
• 极化表面积: 68.21 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: 3.31
• LOG S: -6.27
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4