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

• ChemBase编号: 594537
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(NC)(C)C)CCC1
• Canonical SMILES: CNC(C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C20H28N4O/c1-14-7-9-15(10-8-14)17-12-22-23-18(17)16-6-5-11-24(13-16)19(25)20(2,3)21-4/h7-10,12,16,21H,5-6,11,13H2,1-4H3,(H,22,23)
• InChIKey: BRLDLKFIZJPOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(methylamino)-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-2-(methylamino)-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)methylamine

理论计算性质

JChem

• Acid pKa: 14.406339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.51138043
• LogD (pH = 7.4): 0.92733324
• Log P: 2.5466685
• 摩尔折射率: 102.1069 cm^3
• 极化性: 40.29828 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: 2.99
• LOG S: -4.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4