1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 513986
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(Nc3ccccc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-15-19(2)28(26-18)16-20-10-12-21(13-11-20)24(29)27-14-6-9-23(17-27)25-22-7-4-3-5-8-22/h3-5,7-8,10-13,15,23,25H,6,9,14,16-17H2,1-2H3
• InChIKey: ZLIUQJBVPTXQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-N-phenylpiperidin-3-amine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4426265
• LogD (pH = 7.4): 3.4938762
• Log P: 3.4945664
• 摩尔折射率: 129.681 cm^3
• 极化性: 44.064896 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.42
• LOG S: -6.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5