2-cycloheptyl-1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 578125
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)CC2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CC1)CC1CCCCCC1
• InChI: InChI=1S/C19H30N4O/c24-19(13-15-5-3-1-2-4-6-15)22-11-9-17(10-12-22)23-14-18(20-21-23)16-7-8-16/h14-17H,1-13H2
• InChIKey: CNPMKKQQHYBZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cycloheptyl-1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]ethanone
• 别名: 1-(cycloheptylacetyl)-4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9317646
• LogD (pH = 7.4): 2.9317691
• Log P: 2.9317694
• 摩尔折射率: 105.4097 cm^3
• 极化性: 36.51209 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: 2.05
• LOG S: -3.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4