N,1-dimethyl-4-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 662634
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C24H28N4O/c1-26-15-13-24(14-16-26,21-9-5-3-6-10-21)23(29)27(2)18-20-17-25-28(19-20)22-11-7-4-8-12-22/h3-12,17,19H,13-16,18H2,1-2H3
• InChIKey: JNFFMDDFWWWQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-4-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N,1-dimethyl-4-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N,1-dimethyl-4-phenyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36974305
• LogD (pH = 7.4): 2.0713916
• Log P: 3.4037995
• 摩尔折射率: 117.5559 cm^3
• 极化性: 45.611473 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.89
• LOG S: -4.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5