2-(methylamino)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 742728
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNC)CC1)c1cc(ccc1)C
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-13-4-3-5-15(10-13)16-11-20-21-18(16)14-6-8-22(9-7-14)17(23)12-19-2/h3-5,10-11,14,19H,6-9,12H2,1-2H3,(H,20,21)
• InChIKey: LQMJXWJFFGAVPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: N-methyl-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.289853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4723918
• LogD (pH = 7.4): 0.07913524
• Log P: 1.5035816
• 摩尔折射率: 92.9985 cm^3
• 极化性: 36.608063 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.28
• LOG S: -3.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4