2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 833493
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(N)(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C18H23FN4O/c1-18(2,20)17(24)23-8-6-12(7-9-23)16-15(11-21-22-16)13-4-3-5-14(19)10-13/h3-5,10-12H,6-9,20H2,1-2H3,(H,21,22)
• InChIKey: UVENOTBKNOTVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1,1-dimethyl-2-oxoethyl)amine

理论计算性质

JChem

• Acid pKa: 13.98263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0788023
• LogD (pH = 7.4): 0.4487126
• Log P: 1.701812
• 摩尔折射率: 92.6063 cm^3
• 极化性: 36.312004 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.31
• LOG S: -3.58
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3