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

• ChemBase编号: 504131
• 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)Cc2cc(ccc2)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1cccc(c1)C)CC
• InChI: InChI=1S/C22H31N5O2/c1-4-25(5-2)22(29)20-16-27(24-23-20)15-19-10-7-11-26(14-19)21(28)13-18-9-6-8-17(3)12-18/h6,8-9,12,16,19H,4-5,7,10-11,13-15H2,1-3H3
• InChIKey: WZZYJTJULMPSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(3-methylphenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(3-methylphenyl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(3-methylphenyl)acetyl]-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): 2.5213077
• LogD (pH = 7.4): 2.521308
• Log P: 2.521308
• 摩尔折射率: 125.52 cm^3
• 极化性: 43.044815 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: 2.65
• LOG S: -4.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5