N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-1-methylpiperidine-3-carboxamide

• ChemBase编号: 597948
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(C1CN(CCC1)C)N(CCOc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C)CCOc1ccc(cc1)OC
• InChI: InChI=1S/C18H28N2O3/c1-4-20(18(21)15-6-5-11-19(2)14-15)12-13-23-17-9-7-16(22-3)8-10-17/h7-10,15H,4-6,11-14H2,1-3H3
• InChIKey: QKFRXSNOPWJJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3271596
• LogD (pH = 7.4): 0.2372256
• Log P: 1.9027834
• 摩尔折射率: 91.5956 cm^3
• 极化性: 35.784046 Å^3
• 极化表面积: 42.01 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: 3.34
• LOG S: -4.39
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7