ethyl 1-[2-(4-chlorophenoxy)acetyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 369528
• 分子式: C22H30ClNO5
• 平均质量: 423.9303
• 单一同位素质量: 423.18125075
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)COc1ccc(cc1)Cl)CC1CCCCO1
• InChI: InChI=1S/C22H30ClNO5/c1-2-27-21(26)22(15-19-5-3-4-14-28-19)10-12-24(13-11-22)20(25)16-29-18-8-6-17(23)7-9-18/h6-9,19H,2-5,10-16H2,1H3
• InChIKey: JPZKBJKJBXGHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-chlorophenoxy)acetyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-chlorophenoxy)acetyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(4-chlorophenoxy)acetyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.586065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2309887
• LogD (pH = 7.4): 3.2309887
• Log P: 3.2309887
• 摩尔折射率: 110.5199 cm^3
• 极化性: 43.586853 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.19
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6