1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 489712
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: N1(C(=O)CCC(C(=O)N(CCc2c(ncs2)C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C21H26FN3O2S/c1-15-19(28-14-23-15)9-10-24(2)21(27)17-6-7-20(26)25(13-17)11-8-16-4-3-5-18(22)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3
• InChIKey: FLKNXDDOOKIRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 2.1989417
• LogD (pH = 7.4): 2.1992657
• Log P: 2.1992698
• 摩尔折射率: 108.1031 cm^3
• 极化性: 41.102657 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7