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

• ChemBase编号: 389778
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CC1)CC1CCCCCC1
• InChI: InChI=1S/C20H32N4O/c25-20(13-16-5-3-1-2-4-6-16)23-11-9-17(10-12-23)14-24-15-19(21-22-24)18-7-8-18/h15-18H,1-14H2
• InChIKey: XNCBKCVKZJXJDS-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)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cycloheptyl-1-{4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-(cycloheptylacetyl)-4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3923652
• LogD (pH = 7.4): 3.39237
• Log P: 3.39237
• 摩尔折射率: 110.2277 cm^3
• 极化性: 38.272877 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: 2.67
• LOG S: -3.99
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5