4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 766985
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(ncnn1C)c1nc(N2CCC(C(=O)N3CCCCC3)CC2)ncc1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C18H25N7O/c1-23-16(20-13-21-23)15-5-8-19-18(22-15)25-11-6-14(7-12-25)17(26)24-9-3-2-4-10-24/h5,8,13-14H,2-4,6-7,9-12H2,1H3
• InChIKey: ZKQKIPGNCFAAMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyrimidine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5520077
• LogD (pH = 7.4): 1.5524075
• Log P: 1.5524126
• 摩尔折射率: 122.0435 cm^3
• 极化性: 37.67063 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3