N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 767591
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CCOc1ccc(cc1)OC)CC)CCC1CN(CCC1)C
• Canonical SMILES: CCN(C(=O)CCC1CCCN(C1)C)CCOc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O3/c1-4-22(14-15-25-19-10-8-18(24-3)9-11-19)20(23)12-7-17-6-5-13-21(2)16-17/h8-11,17H,4-7,12-16H2,1-3H3
• InChIKey: RNNYADYWCLOSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3-(1-methylpiperidin-3-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.78568083
• LogD (pH = 7.4): 0.76338303
• Log P: 2.4579997
• 摩尔折射率: 100.8487 cm^3
• 极化性: 39.46744 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9