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

• ChemBase编号: 468139
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)C(N)(C)C)CCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-18(2,19)17(23)22-10-6-9-14(12-22)16-15(11-20-21-16)13-7-4-3-5-8-13/h3-5,7-8,11,14H,6,9-10,12,19H2,1-2H3,(H,20,21)
• InChIKey: MMYXUEDQFSJYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 2-methyl-1-oxo-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.236499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1799428
• LogD (pH = 7.4): 0.34757763
• Log P: 1.6006668
• 摩尔折射率: 92.2911 cm^3
• 极化性: 36.687706 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: 2.3
• LOG S: -3.44
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3