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

• ChemBase编号: 506294
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(c(n(nc1)C)C)CN1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H23FN4/c1-13-14(10-19-21(13)2)11-22-8-4-7-17(12-22)20-16-6-3-5-15(18)9-16/h3,5-6,9-10,17,20H,4,7-8,11-12H2,1-2H3
• InChIKey: OTAHYQKRHUUFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.984606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3313812
• LogD (pH = 7.4): 1.4374982
• Log P: 2.4248295
• 摩尔折射率: 100.3642 cm^3
• 极化性: 32.889755 Å^3
• 极化表面积: 33.09 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: 2.96
• LOG S: -3.86
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4