ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 419181
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1sc(nc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H28N2O4S/c1-5-28-21(26)22(14-17-6-8-18(27-4)9-7-17)10-12-24(13-11-22)20(25)19-15(2)23-16(3)29-19/h6-9H,5,10-14H2,1-4H3
• InChIKey: JNVQJPRUHLVSFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.869344
• LogD (pH = 7.4): 2.8694324
• Log P: 2.8694336
• 摩尔折射率: 112.5143 cm^3
• 极化性: 43.229485 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.95
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4