1-[4-(3-fluorophenyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine

• ChemBase编号: 402251
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: n1c([nH]nc1)CNC1CCN(c2ccc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1ncn[nH]1
• InChI: InChI=1S/C20H22FN5/c21-17-3-1-2-16(12-17)15-4-6-19(7-5-15)26-10-8-18(9-11-26)22-13-20-23-14-24-25-20/h1-7,12,14,18,22H,8-11,13H2,(H,23,24,25)
• InChIKey: KGVPKFSSOCXDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3-fluorophenyl)phenyl]-N-(2H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(3'-fluoro-4-biphenylyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 8.391936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7847285
• LogD (pH = 7.4): 2.4250948
• Log P: 2.5942113
• 摩尔折射率: 102.7967 cm^3
• 极化性: 39.426563 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.6
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5