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

• ChemBase编号: 457311
• 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)Cc2c(C)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccccc1C)CC
• InChI: InChI=1S/C22H31N5O2/c1-4-25(5-2)22(29)20-16-27(24-23-20)15-18-10-8-12-26(14-18)21(28)13-19-11-7-6-9-17(19)3/h6-7,9,11,16,18H,4-5,8,10,12-15H2,1-3H3
• InChIKey: SEMUFCIXTPJANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(2-methylphenyl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-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: 43.044994 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: 2.6
• LOG S: -3.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5