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

• ChemBase编号: 585692
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)CC1CN(C(=O)C(C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)C(C)C)CC
• InChI: InChI=1S/C17H29N5O2/c1-5-20(6-2)17(24)15-12-22(19-18-15)11-14-8-7-9-21(10-14)16(23)13(3)4/h12-14H,5-11H2,1-4H3
• InChIKey: KXRZDELZVLABPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(2-methylpropanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(2-methylpropanoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[(1-isobutyryl-3-piperidinyl)methyl]-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): 1.4170681
• LogD (pH = 7.4): 1.4170687
• Log P: 1.4170687
• 摩尔折射率: 104.9583 cm^3
• 极化性: 35.39606 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: 1.22
• LOG S: -2.54
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3