1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 591251
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(sc2)C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-14-22-18(13-27-14)12-23(2)20(26)16-6-7-19(25)24(11-16)9-8-15-4-3-5-17(21)10-15/h3-5,10,13,16H,6-9,11-12H2,1-2H3
• InChIKey: JHHLXYULTVCNQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.850353
• LogD (pH = 7.4): 1.8513234
• Log P: 1.8513356
• 摩尔折射率: 102.7806 cm^3
• 极化性: 39.27078 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.98
• LOG S: -3.14
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6