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

• ChemBase编号: 357979
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(cc2)F)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H24FN5O2/c1-3-23(4-2)19(27)17-13-25(22-21-17)16-9-11-24(12-10-16)18(26)14-5-7-15(20)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3
• InChIKey: LAHXRVCQYAEVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(4-fluorobenzoyl)-4-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): 1.6682652
• LogD (pH = 7.4): 1.6682656
• Log P: 1.6682656
• 摩尔折射率: 111.9246 cm^3
• 极化性: 37.11381 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3