N-[2-(2-methoxyphenoxy)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 423023
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(C1N(C)CCCC1)C(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)CC1CCCCN1C
• InChI: InChI=1S/C17H26N2O3/c1-19-11-6-5-7-14(19)13-17(20)18-10-12-22-16-9-4-3-8-15(16)21-2/h3-4,8-9,14H,5-7,10-13H2,1-2H3,(H,18,20)
• InChIKey: CDQVYVFMCJANDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6549976
• LogD (pH = 7.4): -0.3359118
• Log P: 1.7184105
• 摩尔折射率: 86.3186 cm^3
• 极化性: 33.94556 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 1.69
• LOG S: -2.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7