2-methyl-N-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}propanamide

• ChemBase编号: 376849
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CNC(=O)C(C)C)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C18H26N2O3/c1-13(2)18(22)19-12-17(21)20-10-8-16(9-11-20)23-15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3,(H,19,22)
• InChIKey: ZZHLBWFGUQNRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}propanamide
• IUPAC传统名: 2-methyl-N-{2-[4-(4-methylphenoxy)piperidin-1-yl]-2-oxoethyl}propanamide
• 别名: 2-methyl-N-{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.940966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7209352
• LogD (pH = 7.4): 1.7209342
• Log P: 1.7209353
• 摩尔折射率: 89.2896 cm^3
• 极化性: 34.717808 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: 2.52
• LOG S: -3.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5