3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 846261
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H25FN4O/c1-14-12-15(2)24(22-14)11-9-19(25)23-10-3-4-18(13-23)21-17-7-5-16(20)6-8-17/h5-8,12,18,21H,3-4,9-11,13H2,1-2H3
• InChIKey: HWYRPXQSKPZWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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): 1.9087497
• LogD (pH = 7.4): 1.9693831
• Log P: 1.9702084
• 摩尔折射率: 108.8126 cm^3
• 极化性: 36.276375 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: 3.13
• LOG S: -5.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5