1-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 525544
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H32N4O3/c1-25-13-14-26-17-8-10-22(11-9-17)19(24)18-15-23(21-20-18)12-7-16-5-3-2-4-6-16/h15-17H,2-14H2,1H3
• InChIKey: PKIDCFVWULWCKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0991814
• LogD (pH = 7.4): 2.0991817
• Log P: 2.0991817
• 摩尔折射率: 111.7602 cm^3
• 极化性: 38.45134 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.75
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7