2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(piperidin-1-yl)acetamide

• ChemBase编号: 406866
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: C(=O)(C(N1CCCCC1)c1ccc(cc1)F)N(Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1csc(n1)C)C)N1CCCCC1
• InChI: InChI=1S/C19H24FN3OS/c1-14-21-17(13-25-14)12-22(2)19(24)18(23-10-4-3-5-11-23)15-6-8-16(20)9-7-15/h6-9,13,18H,3-5,10-12H2,1-2H3
• InChIKey: QYCAZTQBQVGRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(piperidin-1-yl)acetamide
• 别名: 2-(4-fluorophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-piperidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.346721
• LogD (pH = 7.4): 2.6892266
• Log P: 2.8258622
• 摩尔折射率: 98.1441 cm^3
• 极化性: 37.70203 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5