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

• ChemBase编号: 848551
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C1(C(C1C(=O)N1CCC(n2nnc(c2)C2CC2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H28N4O/c1-17(2)15(18(17,3)4)16(23)21-9-7-13(8-10-21)22-11-14(19-20-22)12-5-6-12/h11-13,15H,5-10H2,1-4H3
• InChIKey: FUZSDGLAADPRNT-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-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1390195
• LogD (pH = 7.4): 2.1390254
• Log P: 2.1390254
• 摩尔折射率: 100.478 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3