4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(1-ethylpiperidine-3-carbonyl)piperidine

• ChemBase编号: 584369
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)C2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H33N5O/c1-5-22-10-6-7-15(13-22)18(25)23-11-8-16(9-12-23)24-14-17(20-21-24)19(2,3)4/h14-16H,5-13H2,1-4H3
• InChIKey: CLVOHECRKZWUES-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-(1-ethylpiperidine-3-carbonyl)piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(1-ethylpiperidine-3-carbonyl)piperidine
• 别名: 3-{[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-1-ethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1268188
• LogD (pH = 7.4): 0.2906873
• Log P: 2.2041783
• 摩尔折射率: 111.6555 cm^3
• 极化性: 38.765938 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4