{[1-(morpholin-4-yl)cycloheptyl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 651891
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: n1cnn(c1)CC(NCC1(N2CCOCC2)CCCCCC1)C
• Canonical SMILES: CC(Cn1cncn1)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H31N5O/c1-16(12-22-15-18-14-20-22)19-13-17(6-4-2-3-5-7-17)21-8-10-23-11-9-21/h14-16,19H,2-13H2,1H3
• InChIKey: JOUDLXFFYBPQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(morpholin-4-yl)cycloheptyl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[1-(morpholin-4-yl)cycloheptyl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[(1-morpholin-4-ylcycloheptyl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0466623
• LogD (pH = 7.4): -0.674387
• Log P: 1.7345098
• 摩尔折射率: 103.8771 cm^3
• 极化性: 36.084675 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: 2.69
• LOG S: -2.83
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6