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

• ChemBase编号: 354706
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(ncc(s1)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1)N1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O3S/c1-2-29-21(27)23(15-19-7-4-3-5-8-19)9-6-10-25(18-23)17-20-16-24-22(30-20)26-11-13-28-14-12-26/h3-5,7-8,16H,2,6,9-15,17-18H2,1H3
• InChIKey: CTXJUIPNEXTMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-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): 1.2311186
• LogD (pH = 7.4): 2.9732928
• Log P: 4.1457753
• 摩尔折射率: 119.5122 cm^3
• 极化性: 46.144543 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: 4.19
• LOG S: -3.08
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6