N,1-dimethyl-N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 834933
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4/c1-26-14-12-22(13-15-26)27(2)17-21-16-24-25-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16,22H,12-15,17H2,1-2H3,(H,24,25)
• InChIKey: PENDHIUVMRLBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0736941
• LogD (pH = 7.4): 1.3713871
• Log P: 3.9259338
• 摩尔折射率: 113.6396 cm^3
• 极化性: 46.2994 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.473476

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.44
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5