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

• ChemBase编号: 635909
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)cc1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C24H27FN4O/c1-17-13-18(2)29(27-17)15-19-8-10-20(11-9-19)24(30)28-12-4-7-23(16-28)26-22-6-3-5-21(25)14-22/h3,5-6,8-11,13-14,23,26H,4,7,12,15-16H2,1-2H3
• InChIKey: RUZGHGYBAHZHAB-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-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.626203
• LogD (pH = 7.4): 3.6371279
• Log P: 3.6372683
• 摩尔折射率: 129.8974 cm^3
• 极化性: 43.712383 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: 3.87
• LOG S: -7.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5