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

• ChemBase编号: 467088
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: n1cnn(c1)CC(NCC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CC(Cn1cncn1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C17H31N5/c1-16(12-22-15-18-14-20-22)19-13-17(8-4-2-5-9-17)21-10-6-3-7-11-21/h14-16,19H,2-13H2,1H3
• InChIKey: OBPKXLHCPDLUQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8335841
• LogD (pH = 7.4): -0.3656217
• Log P: 2.3588078
• 摩尔折射率: 102.3436 cm^3
• 极化性: 35.394913 Å^3
• 极化表面积: 45.98 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.27
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6