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

• ChemBase编号: 364117
• 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)CC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCCC1)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)13-18(24)22-11-9-16(10-12-22)23-14-17(20-21-23)15-7-5-4-6-8-15/h14-16H,4-13H2,1-3H3
• InChIKey: FFJDNMAJLCQCIT-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]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
• 别名: 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-1-(3,3-dimethylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2509694
• LogD (pH = 7.4): 3.2509735
• Log P: 3.2509737
• 摩尔折射率: 107.086 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4