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

• ChemBase编号: 662827
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(nnn(c1)CC1CN(C(=O)Cc2c(F)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)Cc1ccccc1F)CC
• InChI: InChI=1S/C21H28FN5O2/c1-3-25(4-2)21(29)19-15-27(24-23-19)14-16-8-7-11-26(13-16)20(28)12-17-9-5-6-10-18(17)22/h5-6,9-10,15-16H,3-4,7-8,11-14H2,1-2H3
• InChIKey: NDJJDTABRQYCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2-fluorophenyl)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): 2.1505883
• LogD (pH = 7.4): 2.1505883
• Log P: 2.1505883
• 摩尔折射率: 120.6952 cm^3
• 极化性: 40.983162 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: 2.3
• LOG S: -3.75
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5