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

• ChemBase编号: 828118
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C1(C(C1C(=O)N1CCC(n2nnc(c2)C2CCCC2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-19(2)17(20(19,3)4)18(25)23-11-9-15(10-12-23)24-13-16(21-22-24)14-7-5-6-8-14/h13-15,17H,5-12H2,1-4H3
• InChIKey: UTPBOGSRVYQCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine
• 别名: 4-(4-cyclopentyl-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): 3.0281568
• LogD (pH = 7.4): 3.0281627
• Log P: 3.028163
• 摩尔折射率: 109.68 cm^3
• 极化性: 38.35219 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: 2.91
• LOG S: -4.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3