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

• ChemBase编号: 436769
• 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)NCCCc2c(ncs2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCCCc1scnc1C
• InChI: InChI=1S/C21H26FN3O2S/c1-15-19(28-14-24-15)6-3-10-23-21(27)17-7-8-20(26)25(13-17)11-9-16-4-2-5-18(22)12-16/h2,4-5,12,14,17H,3,6-11,13H2,1H3,(H,23,27)
• InChIKey: AQHFMIQVJBQMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.819209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.419826
• LogD (pH = 7.4): 2.4201581
• Log P: 2.4201624
• 摩尔折射率: 107.851 cm^3
• 极化性: 41.102676 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8