1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 675790
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C22H22N4O/c1-16(27)26-13-5-8-19(15-26)21-20(17-6-3-2-4-7-17)14-24-22(25-21)18-9-11-23-12-10-18/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3
• InChIKey: CEFNHQRYYFGLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-(1-acetyl-3-piperidinyl)-5-phenyl-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): 2.9025624
• LogD (pH = 7.4): 2.9051464
• Log P: 2.9051793
• 摩尔折射率: 115.5477 cm^3
• 极化性: 42.29011 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.73
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3