N-(5-methyl-1,2-oxazol-3-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide

• ChemBase编号: 508355
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(noc(c1)C)NC(=O)CN1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)16-6-8-17(9-7-16)21-18-5-4-10-24(12-18)13-20(25)22-19-11-15(3)26-23-19/h6-9,11,14,18,21H,4-5,10,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: USZTWINJRAODMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)acetamide
• IUPAC传统名: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• 别名: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-N-(5-methyl-3-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.057312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1612027
• LogD (pH = 7.4): 3.1887114
• Log P: 3.2460916
• 摩尔折射率: 106.94 cm^3
• 极化性: 39.143673 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.37
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6