N-[3-(4-fluorophenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 788185
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: C(=O)(C1CN(CCn2cnnc2)CCC1)Nc1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)CCn1cnnc1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O/c23-20-8-6-17(7-9-20)18-3-1-5-21(13-18)26-22(29)19-4-2-10-27(14-19)11-12-28-15-24-25-16-28/h1,3,5-9,13,15-16,19H,2,4,10-12,14H2,(H,26,29)
• InChIKey: GJNKCWXSILRSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.835769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.454856
• LogD (pH = 7.4): 1.242116
• Log P: 2.589892
• 摩尔折射率: 114.0026 cm^3
• 极化性: 43.093075 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6