N,N-diethyl-1-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 847335
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nnn(c1)C1CN(CCCc2ccccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)CCCc1ccccc1)CC
• InChI: InChI=1S/C21H31N5O/c1-3-25(4-2)21(27)20-17-26(23-22-20)19-13-9-15-24(16-19)14-8-12-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3
• InChIKey: PQWCGCUPPPMJHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(3-phenylpropyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(3-phenylpropyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(3-phenylpropyl)-3-piperidinyl]-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): 0.11492939
• LogD (pH = 7.4): 1.6628442
• Log P: 3.3596008
• 摩尔折射率: 120.5143 cm^3
• 极化性: 41.435955 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6