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

• ChemBase编号: 436800
• 分子式: C24H29N3O3S
• 平均质量: 439.57036
• 单一同位素质量: 439.1929628
• SMILES: C1(C(=O)OCC)(CN(Cc2n(c3nccs3)ccc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1nccs1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H29N3O3S/c1-3-30-22(28)24(16-19-7-4-9-21(15-19)29-2)10-6-12-26(18-24)17-20-8-5-13-27(20)23-25-11-14-31-23/h4-5,7-9,11,13-15H,3,6,10,12,16-18H2,1-2H3
• InChIKey: MAZPNMZUYFHQQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0125308
• LogD (pH = 7.4): 3.7714407
• Log P: 4.847641
• 摩尔折射率: 132.3181 cm^3
• 极化性: 47.504154 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.08
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6