3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazol-4-yl)phenol

• ChemBase编号: 405416
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1nc(cn1CC1(N2CCOCC2)CCCCC1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c24-17-6-4-5-16(13-17)18-14-23(21-20-18)15-19(7-2-1-3-8-19)22-9-11-25-12-10-22/h4-6,13-14,24H,1-3,7-12,15H2
• InChIKey: MVXLITZDHUBOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1H-1,2,3-triazol-4-yl)phenol
• IUPAC传统名: 3-(1-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,3-triazol-4-yl)phenol
• 别名: 3-{1-[(1-morpholin-4-ylcyclohexyl)methyl]-1H-1,2,3-triazol-4-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.536271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67842144
• LogD (pH = 7.4): 2.4487653
• Log P: 3.101844
• 摩尔折射率: 108.0609 cm^3
• 极化性: 38.757137 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.89
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4