2-amino-2-methyl-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 318848
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(N)(C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-6-8-14(9-7-13)16-11-21-22-17(16)15-5-4-10-23(12-15)18(24)19(2,3)20/h6-9,11,15H,4-5,10,12,20H2,1-3H3,(H,21,22)
• InChIKey: FHKBRDWIFLSCEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6665218
• LogD (pH = 7.4): 0.86099905
• Log P: 2.114088
• 摩尔折射率: 97.3323 cm^3
• 极化性: 38.45255 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: 2.76
• LOG S: -3.94
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3