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

• ChemBase编号: 846586
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(nnn(c1)CC1CN(C(=O)CC(C)(C)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)CC(C)(C)C)CC
• InChI: InChI=1S/C19H33N5O2/c1-6-22(7-2)18(26)16-14-24(21-20-16)13-15-9-8-10-23(12-15)17(25)11-19(3,4)5/h14-15H,6-13H2,1-5H3
• InChIKey: GKIJDHLNRXPPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3,3-dimethylbutanoyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{[1-(3,3-dimethylbutanoyl)piperidin-3-yl]methyl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{[1-(3,3-dimethylbutanoyl)-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): 1.9057165
• LogD (pH = 7.4): 1.9057174
• Log P: 1.9057174
• 摩尔折射率: 114.0085 cm^3
• 极化性: 39.0672 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5