4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine

• ChemBase编号: 458305
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(C(C1)(CC)CC)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H28N4O/c1-3-18(4-2)11-15(18)17(23)21-9-7-14(8-10-21)22-12-16(19-20-22)13-5-6-13/h12-15H,3-11H2,1-2H3
• InChIKey: FQJIDDFBOVIZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(2,2-diethylcyclopropanecarbonyl)piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2,2-diethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4410906
• LogD (pH = 7.4): 2.4410965
• Log P: 2.4410965
• 摩尔折射率: 100.6563 cm^3
• 极化性: 34.67264 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.61
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5