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

• ChemBase编号: 456500
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(ncs1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1scnc1C
• InChI: InChI=1S/C19H22FN3O2S/c1-13-17(26-12-22-13)7-8-21-19(25)15-5-6-18(24)23(11-15)10-14-3-2-4-16(20)9-14/h2-4,9,12,15H,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: MUOHCXUGDCAJMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6866046
• LogD (pH = 7.4): 1.6869285
• Log P: 1.6869326
• 摩尔折射率: 98.4514 cm^3
• 极化性: 37.437454 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.54
• LOG S: -3.97
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6