1-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-ethylbutan-1-one

• ChemBase编号: 757446
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)C(CC)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)n1nnc(c1)C1CCCCC1)CC
• InChI: InChI=1S/C19H32N4O/c1-3-15(4-2)19(24)22-12-10-17(11-13-22)23-14-18(20-21-23)16-8-6-5-7-9-16/h14-17H,3-13H2,1-2H3
• InChIKey: RYZLDAUMXGOTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-ethylbutan-1-one
• IUPAC传统名: 1-[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-ethylbutan-1-one
• 别名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(2-ethylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6514578
• LogD (pH = 7.4): 3.6514623
• Log P: 3.6514623
• 摩尔折射率: 107.2378 cm^3
• 极化性: 37.238457 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: 2.41
• LOG S: -3.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5