1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine

• ChemBase编号: 504439
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)nnn(c1)C1CCCCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C23H32N4O/c28-23(22-18-27(25-24-22)21-13-6-1-2-7-14-21)26-17-9-8-12-20(26)16-15-19-10-4-3-5-11-19/h3-5,10-11,18,20-21H,1-2,6-9,12-17H2
• InChIKey: DIBVWHJDOZKJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• 别名: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.315748
• LogD (pH = 7.4): 5.315748
• Log P: 5.315748
• 摩尔折射率: 123.2142 cm^3
• 极化性: 42.94011 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.25
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5