1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 762649
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(c2ncccn2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H28N6O/c28-20(26-15-13-25(14-16-26)19-6-1-2-9-22-19)8-7-18-5-3-12-27(17-18)21-23-10-4-11-24-21/h1-2,4,6,9-11,18H,3,5,7-8,12-17H2
• InChIKey: UCVQZMSQCWVVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(pyrimidin-2-yl)piperidin-3-yl]propan-1-one
• 别名: 2-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5069573
• LogD (pH = 7.4): 2.3342698
• Log P: 2.3762343
• 摩尔折射率: 110.8987 cm^3
• 极化性: 41.367043 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -4.78
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5