2,5-dimethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 586638
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(nc(sc1C)C)C(=O)NCC(N1CCC(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccc(cc1)C)CNC(=O)c1nc(sc1C)C
• InChI: InChI=1S/C21H29N3OS/c1-14-5-7-18(8-6-14)19(24-11-9-15(2)10-12-24)13-22-21(25)20-16(3)26-17(4)23-20/h5-8,15,19H,9-13H2,1-4H3,(H,22,25)
• InChIKey: RTBMLBCARYOHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.140095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.654967
• LogD (pH = 7.4): 3.4289336
• Log P: 4.314822
• 摩尔折射率: 108.4002 cm^3
• 极化性: 41.35391 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5