ethyl 4-{3-[(2-phenylethyl)carbamoyl]phenoxy}piperidine-1-carboxylate

• ChemBase编号: 788547
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)OCC)CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H28N2O4/c1-2-28-23(27)25-15-12-20(13-16-25)29-21-10-6-9-19(17-21)22(26)24-14-11-18-7-4-3-5-8-18/h3-10,17,20H,2,11-16H2,1H3,(H,24,26)
• InChIKey: UJBKOEWOKDXYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(2-phenylethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(2-phenylethyl)carbamoyl]phenoxy}piperidine-1-carboxylate
• 别名: ethyl 4-(3-{[(2-phenylethyl)amino]carbonyl}phenoxy)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.597241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1328247
• LogD (pH = 7.4): 3.1328247
• Log P: 3.132825
• 摩尔折射率: 111.9584 cm^3
• 极化性: 43.019707 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.59
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8