3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-3-yl)propanamide

• ChemBase编号: 481412
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C19H26N2O3/c1-14(2)13-24-17-8-6-16(7-9-17)19(23)21-11-3-4-15(12-21)5-10-18(20)22/h6-9,15H,1,3-5,10-13H2,2H3,(H2,20,22)
• InChIKey: YYDYXUVYQBTFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-3-yl)propanamide
• IUPAC传统名: 3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-3-yl)propanamide
• 别名: 3-(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.037643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0654697
• LogD (pH = 7.4): 2.06547
• Log P: 2.06547
• 摩尔折射率: 94.1409 cm^3
• 极化性: 36.17279 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.24
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7