ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 416004
• 分子式: C22H24ClN3O3
• 平均质量: 413.89726
• 单一同位素质量: 413.15061932
• SMILES: c12c(CN3CCC(C(=O)OCC)(Cc4ccc(Cl)cc4)CC3)cccc1non2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc2c1non2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClN3O3/c1-2-28-21(27)22(14-16-6-8-18(23)9-7-16)10-12-26(13-11-22)15-17-4-3-5-19-20(17)25-29-24-19/h3-9H,2,10-15H2,1H3
• InChIKey: RKSUEYKGQTUXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(4-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9364467
• LogD (pH = 7.4): 3.7105737
• Log P: 4.5789094
• 摩尔折射率: 112.5789 cm^3
• 极化性: 44.40183 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5