ethyl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate

• ChemBase编号: 644726
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)OCC)CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-2-27-22(26)24-13-11-19(12-14-24)28-20-10-6-9-18(15-20)21(25)23-16-17-7-4-3-5-8-17/h3-10,15,19H,2,11-14,16H2,1H3,(H,23,25)
• InChIKey: KIEBHJFWIQDZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate
• 别名: ethyl 4-{3-[(benzylamino)carbonyl]phenoxy}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.574628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8441634
• LogD (pH = 7.4): 2.8441637
• Log P: 2.8441637
• 摩尔折射率: 107.2034 cm^3
• 极化性: 41.178116 Å^3
• 极化表面积: 67.87 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: 3.0
• LOG S: -4.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7