1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 313940
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nnn(c1)C1CCCCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C21H32N6O/c1-17-22-12-15-25(17)14-11-18-8-6-7-13-26(18)21(28)20-16-27(24-23-20)19-9-4-2-3-5-10-19/h12,15-16,18-19H,2-11,13-14H2,1H3
• InChIKey: OXLAACWJAUOVCD-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-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9351265
• LogD (pH = 7.4): 2.7030523
• Log P: 2.9479966
• 摩尔折射率: 120.4922 cm^3
• 极化性: 41.53035 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.45
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5