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

• ChemBase编号: 526741
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H25FN4O/c1-16-13-17(2)28(26-16)22-7-3-5-18(14-22)23(29)27-12-4-6-21(15-27)25-20-10-8-19(24)9-11-20/h3,5,7-11,13-14,21,25H,4,6,12,15H2,1-2H3
• InChIKey: AHIHYOPKCPKDBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5106144
• LogD (pH = 7.4): 3.5699444
• Log P: 3.5707538
• 摩尔折射率: 114.7431 cm^3
• 极化性: 42.625168 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4