[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine

• ChemBase编号: 408437
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1(c(nnc1)CNC(CN1CCOCC1)C)C1CCCCC1
• Canonical SMILES: CC(CN1CCOCC1)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H29N5O/c1-14(12-20-7-9-22-10-8-20)17-11-16-19-18-13-21(16)15-5-3-2-4-6-15/h13-15,17H,2-12H2,1H3
• InChIKey: LGAGFEFHBHVBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine
• IUPAC传统名: [(4-cyclohexyl-1,2,4-triazol-3-yl)methyl][1-(morpholin-4-yl)propan-2-yl]amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-morpholin-4-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2677333
• LogD (pH = 7.4): 0.40554968
• Log P: 0.76550514
• 摩尔折射率: 89.2273 cm^3
• 极化性: 34.250538 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.16
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6