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

• ChemBase编号: 435819
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c([nH]nc1)CNC1CCN(c2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1ncn[nH]1
• InChI: InChI=1S/C21H25N5/c1-16-4-2-5-17(12-16)18-6-3-7-20(13-18)26-10-8-19(9-11-26)22-14-21-23-15-24-25-21/h2-7,12-13,15,19,22H,8-11,14H2,1H3,(H,23,24,25)
• InChIKey: GYXDBEFXBUZLCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.392047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1408854
• LogD (pH = 7.4): 2.79532
• Log P: 2.9647343
• 摩尔折射率: 107.6215 cm^3
• 极化性: 41.599308 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: 3.65
• LOG S: -3.84
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5