1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 712361
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(n(cnn1)CCC)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O2/c1-2-9-26-14-23-24-18(26)12-22-20(28)16-6-7-19(27)25(13-16)10-8-15-4-3-5-17(21)11-15/h3-5,11,14,16H,2,6-10,12-13H2,1H3,(H,22,28)
• InChIKey: KHSVWFKAOACPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.706999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8614628
• LogD (pH = 7.4): 0.86157805
• Log P: 0.86158144
• 摩尔折射率: 105.4243 cm^3
• 极化性: 39.27589 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.52
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6