ethyl 1-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 708611
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(ncs1)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C22H28N2O3S/c1-3-27-21(26)22(12-7-11-18-9-5-4-6-10-18)13-8-14-24(15-22)20(25)19-17(2)23-16-28-19/h4-6,9-10,16H,3,7-8,11-15H2,1-2H3
• InChIKey: XWFQTEHKIOPDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-methyl-1,3-thiazole-5-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.949071
• LogD (pH = 7.4): 3.9490848
• Log P: 3.949085
• 摩尔折射率: 110.6584 cm^3
• 极化性: 42.53738 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.39
• LOG S: -4.71
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6