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

• ChemBase编号: 483345
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CC1CN(C(=O)CCc2ccccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)CCc1ccccc1)CC
• InChI: InChI=1S/C22H31N5O2/c1-3-25(4-2)22(29)20-17-27(24-23-20)16-19-11-8-14-26(15-19)21(28)13-12-18-9-6-5-7-10-18/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3
• InChIKey: ULBDJDAIPRJVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{[1-(3-phenylpropanoyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{[1-(3-phenylpropanoyl)-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): 2.4524548
• LogD (pH = 7.4): 2.452455
• Log P: 2.452455
• 摩尔折射率: 125.0798 cm^3
• 极化性: 43.1224 Å^3
• 极化表面积: 71.33 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: 2.48
• LOG S: -3.86
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6