1-cycloheptanecarbonyl-3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase编号: 508451
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1nc(cn1CC1CN(C(=O)C2CCCCCC2)CCC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCCN(C1)C(=O)C1CCCCCC1
• InChI: InChI=1S/C19H32N4O/c1-2-8-18-15-23(21-20-18)14-16-9-7-12-22(13-16)19(24)17-10-5-3-4-6-11-17/h15-17H,2-14H2,1H3
• InChIKey: HTSIMISLOKXCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptanecarbonyl-3-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-cycloheptanecarbonyl-3-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• 别名: 1-(cycloheptylcarbonyl)-3-[(4-propyl-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): 3.6106248
• LogD (pH = 7.4): 3.6106334
• Log P: 3.6106336
• 摩尔折射率: 107.3825 cm^3
• 极化性: 37.239235 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: 2.66
• LOG S: -3.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5