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

• ChemBase编号: 611466
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(N)(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H26N4O/c1-13-5-4-6-15(11-13)16-12-21-22-17(16)14-7-9-23(10-8-14)18(24)19(2,3)20/h4-6,11-12,14H,7-10,20H2,1-3H3,(H,21,22)
• InChIKey: YBIWXWBKTVSOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.92
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.70808357
• LogD (pH = 7.4): 0.8194321
• Log P: 2.0725315
• 摩尔折射率: 97.4311 cm^3
• 极化性: 38.45367 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
• Acid pKa: 14.289852
• 质子受体: 3