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

• ChemBase编号: 328013
• 分子式: C29H28N4O3
• 平均质量: 480.55762
• 单一同位素质量: 480.21614078
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)c2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C29H28N4O3/c1-35-24-15-23(16-25(17-24)36-2)29(34)33-13-10-21(11-14-33)27-26(20-7-4-3-5-8-20)19-31-28(32-27)22-9-6-12-30-18-22/h3-9,12,15-19,21H,10-11,13-14H2,1-2H3
• InChIKey: JHAATRQZAWXHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3,5-dimethoxybenzoyl)-4-piperidinyl]-5-phenyl-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): 4.087983
• LogD (pH = 7.4): 4.09659
• Log P: 4.096701
• 摩尔折射率: 149.2986 cm^3
• 极化性: 54.83227 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: 3.3
• LOG S: -6.15
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4