ethyl 3-[(2-methylphenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 426664
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)N1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N1CCOCC1)Cc1ccccc1C
• InChI: InChI=1S/C24H33N3O3S/c1-3-30-22(28)24(15-20-8-5-4-7-19(20)2)9-6-10-26(18-24)17-21-16-25-23(31-21)27-11-13-29-14-12-27/h4-5,7-8,16H,3,6,9-15,17-18H2,1-2H3
• InChIKey: SBBISBLIJOOZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7486529
• LogD (pH = 7.4): 3.4918647
• Log P: 4.659197
• 摩尔折射率: 124.5534 cm^3
• 极化性: 47.90708 Å^3
• 极化表面积: 54.9 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: 4.64
• LOG S: -3.47
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6