propan-2-yl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate

• ChemBase编号: 479817
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)OC(C)C
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C23H28N2O4/c1-17(2)28-23(27)25-13-11-20(12-14-25)29-21-10-6-9-19(15-21)22(26)24-16-18-7-4-3-5-8-18/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: SRCLWKXPCBWSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[3-(benzylcarbamoyl)phenoxy]piperidine-1-carboxylate
• 别名: isopropyl 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): 3.2607386
• LogD (pH = 7.4): 3.2607386
• Log P: 3.2607386
• 摩尔折射率: 111.6222 cm^3
• 极化性: 43.017654 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: 3.34
• LOG S: -4.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7