1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 771781
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nccs2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H22FN3O2S/c1-22(13-17-21-8-10-26-17)19(25)15-5-6-18(24)23(12-15)9-7-14-3-2-4-16(20)11-14/h2-4,8,10-11,15H,5-7,9,12-13H2,1H3
• InChIKey: AAUBOJRIJCOYFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7197716
• LogD (pH = 7.4): 1.7199631
• Log P: 1.7199656
• 摩尔折射率: 98.1891 cm^3
• 极化性: 37.520657 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: 1.48
• LOG S: -2.82
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6