ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 788855
• 分子式: C22H27ClN2O3S
• 平均质量: 434.97938
• 单一同位素质量: 434.14309141
• SMILES: C1(CN(C(=O)CCc2c(ncs2)C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1scnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O3S/c1-3-28-21(27)22(13-17-6-4-7-18(23)12-17)10-5-11-25(14-22)20(26)9-8-19-16(2)24-15-29-19/h4,6-7,12,15H,3,5,8-11,13-14H2,1-2H3
• InChIKey: AJIIAZIPCXVQKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0883927
• LogD (pH = 7.4): 4.088722
• Log P: 4.0887265
• 摩尔折射率: 115.0676 cm^3
• 极化性: 44.6989 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: 4.22
• LOG S: -5.24
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6