4-[2-(4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine

• ChemBase编号: 420589
• 分子式: C20H31N7O2
• 平均质量: 401.50584
• 单一同位素质量: 401.25392327
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nnn(c1)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C20H31N7O2/c1-17-21-6-9-25(17)8-5-18-4-2-3-7-27(18)20(28)19-16-26(23-22-19)11-10-24-12-14-29-15-13-24/h6,9,16,18H,2-5,7-8,10-15H2,1H3
• InChIKey: XNWLVEZYXUJDOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethyl]morpholine
• 别名: 4-{2-[4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4511317
• LogD (pH = 7.4): 0.21877685
• Log P: 0.5043014
• 摩尔折射率: 121.9706 cm^3
• 极化性: 41.93792 Å^3
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.9
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 7