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

• ChemBase编号: 691021
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CN2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N8O/c1-23-14-21-22-17(23)15-3-7-25(8-4-15)16(27)13-24-9-11-26(12-10-24)18-19-5-2-6-20-18/h2,5-6,14-15H,3-4,7-13H2,1H3
• InChIKey: WKYPMWRUDWOBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.61
• LOG S: -2.42
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 105.1518 cm^3
• 极化性: 38.537914 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3748229
• LogD (pH = 7.4): -0.68269235
• Log P: -0.660401