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

• ChemBase编号: 525057
• 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)(CCc2ccccc2)CCC1)N1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(s1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C24H33N3O3S/c1-2-30-22(28)24(11-9-20-7-4-3-5-8-20)10-6-12-26(19-24)18-21-17-25-23(31-21)27-13-15-29-16-14-27/h3-5,7-8,17H,2,6,9-16,18-19H2,1H3
• InChIKey: OTJOORZNUFUIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.744824
• LogD (pH = 7.4): 3.501784
• Log P: 4.590344
• 摩尔折射率: 124.1132 cm^3
• 极化性: 47.98353 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.34
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7