5-phenyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 325531
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)c2ccc(OC(C)C)cc2)CC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)C
• InChI: InChI=1S/C30H30N4O2/c1-21(2)36-26-12-10-24(11-13-26)30(35)34-17-14-23(15-18-34)28-27(22-7-4-3-5-8-22)20-32-29(33-28)25-9-6-16-31-19-25/h3-13,16,19-21,23H,14-15,17-18H2,1-2H3
• InChIKey: XPPQHIZONXGZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-4-{1-[4-(propan-2-yloxy)benzoyl]piperidin-4-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(4-isopropoxybenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(4-isopropoxybenzoyl)-4-piperidinyl]-5-phenyl-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): 5.0443454
• LogD (pH = 7.4): 5.052953
• Log P: 5.053064
• 摩尔折射率: 152.0028 cm^3
• 极化性: 56.028812 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -7.15
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5