1-[(2,5-dimethylphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 827661
• 分子式: C24H27N3OS
• 平均质量: 405.55568
• 单一同位素质量: 405.1874835
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc(C)ccc1C)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H27N3OS/c1-17-6-7-18(2)21(12-17)14-27-10-8-19(9-11-27)24(28)26-22-5-3-4-20(13-22)23-15-29-16-25-23/h3-7,12-13,15-16,19H,8-11,14H2,1-2H3,(H,26,28)
• InChIKey: RYMWAVZRVZOQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,5-dimethylphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2,5-dimethylphenyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2,5-dimethylbenzyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8418701
• LogD (pH = 7.4): 3.3162599
• Log P: 5.140766
• 摩尔折射率: 121.3149 cm^3
• 极化性: 47.084557 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5