1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 398634
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O/c1-22-12-14(11-20-22)4-9-18(24)23-10-2-3-17(13-23)21-16-7-5-15(19)6-8-16/h5-8,11-12,17,21H,2-4,9-10,13H2,1H3
• InChIKey: NDMWZLKZJLVEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9480665
• LogD (pH = 7.4): 2.0058095
• Log P: 2.0065978
• 摩尔折射率: 104.196 cm^3
• 极化性: 34.515644 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: 1.79
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5