2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 845173
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c(CC(=O)NCC(N2CCC(CC2)C)c2c(C)cccc2)csc1C
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H29N3OS/c1-15-8-10-24(11-9-15)20(19-7-5-4-6-16(19)2)13-22-21(25)12-18-14-26-17(3)23-18/h4-7,14-15,20H,8-13H2,1-3H3,(H,22,25)
• InChIKey: KINYXHGASTYGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]acetamide
• 别名: N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.575543
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5561853
• LogD (pH = 7.4): 2.229888
• Log P: 3.6491268
• 摩尔折射率: 107.3953 cm^3
• 极化性: 41.636097 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.51
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6