1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 350361
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(nc(no1)C)C1N(C(=O)CN2CCN(c3ncccn3)CC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O2/c1-14-21-17(27-22-14)15-5-2-3-8-25(15)16(26)13-23-9-11-24(12-10-23)18-19-6-4-7-20-18/h4,6-7,15H,2-3,5,8-13H2,1H3
• InChIKey: MXFNPJIKZJYIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6330127
• LogD (pH = 7.4): 1.0456337
• Log P: 1.0545053
• 摩尔折射率: 101.9146 cm^3
• 极化性: 37.73966 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.97
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4