1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 551075
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C17H21FN4O/c1-12-10-16(21(2)20-12)17(23)22-9-3-4-15(11-22)19-14-7-5-13(18)6-8-14/h5-8,10,15,19H,3-4,9,11H2,1-2H3
• InChIKey: JZKHEQNVPMKGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 1.5742931
• LogD (pH = 7.4): 1.6324409
• Log P: 1.6332351
• 摩尔折射率: 100.0126 cm^3
• 极化性: 32.40115 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3