3-[4-(2-methylphenoxy)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 763985
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C22H26N2O3/c1-16-7-3-5-9-19(16)23-21(25)15-22(26)24-13-11-18(12-14-24)27-20-10-6-4-8-17(20)2/h3-10,18H,11-15H2,1-2H3,(H,23,25)
• InChIKey: UKUYSTVVCUZAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methylphenoxy)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[4-(2-methylphenoxy)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[4-(2-methylphenoxy)piperidin-1-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.139584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4226482
• LogD (pH = 7.4): 3.4226472
• Log P: 3.4226482
• 摩尔折射率: 106.9473 cm^3
• 极化性: 40.53808 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5