N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 544480
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1cnn(CC(=O)NCC(N2CCCCC2)c2ccc(cc2)F)c1
• Canonical SMILES: O=C(Cn1ncnc1)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C17H22FN5O/c18-15-6-4-14(5-7-15)16(22-8-2-1-3-9-22)10-20-17(24)11-23-13-19-12-21-23/h4-7,12-13,16H,1-3,8-11H2,(H,20,24)
• InChIKey: IPFSZGGOTGVVBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-piperidinyl)ethyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.425815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7132612
• LogD (pH = 7.4): 0.972288
• Log P: 1.4052558
• 摩尔折射率: 101.5993 cm^3
• 极化性: 34.109184 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.13
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6