ethyl 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase编号: 586373
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C1(CN(C(=O)CCc2c(ncs2)C)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1scnc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30N2O3S/c1-3-29-23(28)24(14-7-11-20-9-5-4-6-10-20)15-8-16-26(17-24)22(27)13-12-21-19(2)25-18-30-21/h4-7,9-11,18H,3,8,12-17H2,1-2H3/b11-7+
• InChIKey: SOGSHBPGQOUKOU-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.094264
• LogD (pH = 7.4): 4.094593
• Log P: 4.0945973
• 摩尔折射率: 120.5814 cm^3
• 极化性: 46.314087 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.09
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7