1-(1-cyclohexylpiperidin-3-yl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685384
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(nnn(c1)C1CN(C2CCCCC2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)C1CCCCC1)CC
• InChI: InChI=1S/C18H31N5O/c1-3-21(4-2)18(24)17-14-23(20-19-17)16-11-8-12-22(13-16)15-9-6-5-7-10-15/h14-16H,3-13H2,1-2H3
• InChIKey: WXXLATGHDCGFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-3-yl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-cyclohexylpiperidin-3-yl)-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68579346
• LogD (pH = 7.4): 0.5936803
• Log P: 2.7011683
• 摩尔折射率: 107.5599 cm^3
• 极化性: 36.718666 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3