4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine

• ChemBase编号: 601665
• 分子式: C20H37N5
• 平均质量: 347.54128
• 单一同位素质量: 347.30489621
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)n1nnc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H37N5/c1-19(2,3)18-14-25(22-21-18)17-8-12-24(13-9-17)16-20(4,5)15-23-10-6-7-11-23/h14,17H,6-13,15-16H2,1-5H3
• InChIKey: YJGVTTRLGSLTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.313892
• LogD (pH = 7.4): 0.22047648
• Log P: 3.4340196
• 摩尔折射率: 116.2482 cm^3
• 极化性: 40.852596 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.93
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6