4-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 347471
• 分子式: C29H27FN4O3
• 平均质量: 498.5480832
• 单一同位素质量: 498.20671896
• SMILES: n1c(c(c2c(F)cccc2)cnc1c1cnccc1)C1CN(C(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H27FN4O3/c1-36-22-13-21(14-23(15-22)37-2)29(35)34-12-6-8-20(18-34)27-25(24-9-3-4-10-26(24)30)17-32-28(33-27)19-7-5-11-31-16-19/h3-5,7,9-11,13-17,20H,6,8,12,18H2,1-2H3
• InChIKey: XHWCXOUQTDAYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-5-(2-fluorophenyl)-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3,5-dimethoxybenzoyl)-3-piperidinyl]-5-(2-fluorophenyl)-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.38099
• LogD (pH = 7.4): 4.3895016
• Log P: 4.3896112
• 摩尔折射率: 149.361 cm^3
• 极化性: 54.463448 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.97
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4