ethyl 4-[(2-chlorophenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 468298
• 分子式: C23H26ClN3O2S
• 平均质量: 443.98944
• 单一同位素质量: 443.14342577
• SMILES: n1(c2nccs2)c(CN2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H26ClN3O2S/c1-2-29-21(28)23(16-18-6-3-4-8-20(18)24)9-13-26(14-10-23)17-19-7-5-12-27(19)22-25-11-15-30-22/h3-8,11-12,15H,2,9-10,13-14,16-17H2,1H3
• InChIKey: PFPYCBMYNARIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3209739
• LogD (pH = 7.4): 5.011131
• Log P: 5.4534492
• 摩尔折射率: 130.8137 cm^3
• 极化性: 46.858406 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6