1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-phenylethyl)piperidine

• ChemBase编号: 693610
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c28-23(22-18-27(25-24-22)17-21-9-5-2-6-10-21)26-15-13-20(14-16-26)12-11-19-7-3-1-4-8-19/h1,3-4,7-8,18,20-21H,2,5-6,9-17H2
• InChIKey: KNMDZJJSLMYQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9786825
• LogD (pH = 7.4): 4.9786825
• Log P: 4.9786825
• 摩尔折射率: 123.5508 cm^3
• 极化性: 42.86426 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6