N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 484526
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C17H24N2O4/c1-18(17(21)13-19-9-4-3-8-16(19)20)10-11-23-15-7-5-6-14(12-15)22-2/h5-7,12H,3-4,8-11,13H2,1-2H3
• InChIKey: UGHWBTRYUQKRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.490007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6934066
• LogD (pH = 7.4): 0.6934066
• Log P: 0.6934066
• 摩尔折射率: 86.4712 cm^3
• 极化性: 33.651 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7