N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-phenylphenyl)piperidin-4-amine

• ChemBase编号: 507333
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c([nH]nc1C)C)CNC1CCN(c2ccc(cc2)c2ccccc2)CC1
• Canonical SMILES: Cc1[nH]nc(c1CNC1CCN(CC1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4/c1-17-23(18(2)26-25-17)16-24-21-12-14-27(15-13-21)22-10-8-20(9-11-22)19-6-4-3-5-7-19/h3-11,21,24H,12-16H2,1-2H3,(H,25,26)
• InChIKey: RMSFWJHITMTETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-phenylphenyl)piperidin-4-amine
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-phenylphenyl)piperidin-4-amine
• 别名: 1-(4-biphenylyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 15.049425
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5912259
• LogD (pH = 7.4): 1.8690655
• Log P: 3.7318618
• 摩尔折射率: 113.8204 cm^3
• 极化性: 44.277687 Å^3
• 极化表面积: 43.95 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: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -4.33
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 5