1-{[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 484585
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nnn(c1)CC1CN(C(=O)C(C)(C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)C(C)(C)C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-21(7-2)16(24)15-13-23(20-19-15)12-14-9-8-10-22(11-14)17(25)18(3,4)5/h13-14H,6-12H2,1-5H3
• InChIKey: MVBYLMXMSLYEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{[1-(2,2-dimethylpropanoyl)-3-piperidinyl]methyl}-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): 1.9730814
• LogD (pH = 7.4): 1.973083
• Log P: 1.973083
• 摩尔折射率: 109.4593 cm^3
• 极化性: 37.231148 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.62
• LOG S: -2.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4