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

• ChemBase编号: 465777
• 分子式: C28H28N4
• 平均质量: 420.54872
• 单一同位素质量: 420.23139692
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(CCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C28H28N4/c1-3-8-22(9-4-1)15-19-32-18-7-12-25(21-32)27-26(23-10-5-2-6-11-23)20-30-28(31-27)24-13-16-29-17-14-24/h1-6,8-11,13-14,16-17,20,25H,7,12,15,18-19,21H2
• InChIKey: QINFITLQDWUPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0273495
• LogD (pH = 7.4): 3.1772735
• Log P: 5.5922427
• 摩尔折射率: 140.6441 cm^3
• 极化性: 52.166977 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.94
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6