3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-cycloheptanecarbonylpiperidine

• ChemBase编号: 765063
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)C(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(C)(C)C)C1CCCCCC1
• InChI: InChI=1S/C20H34N4O/c1-20(2,3)18-15-24(22-21-18)14-16-9-8-12-23(13-16)19(25)17-10-6-4-5-7-11-17/h15-17H,4-14H2,1-3H3
• InChIKey: OKSSRQKYGJETEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-cycloheptanecarbonylpiperidine
• IUPAC传统名: 3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]-1-cycloheptanecarbonylpiperidine
• 别名: 3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-(cycloheptylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2650576
• LogD (pH = 7.4): 4.265065
• Log P: 4.2650657
• 摩尔折射率: 111.857 cm^3
• 极化性: 39.079285 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: 2.93
• LOG S: -4.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4