N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 420650
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: C(=O)(c1ncsc1)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1cscn1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3OS/c1-20(17(22)16-11-23-12-19-16)14-6-4-8-21(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,11-12,14H,4,6,8-10H2,1H3
• InChIKey: GLSNYJGDDDBJPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0563117
• LogD (pH = 7.4): 2.488952
• Log P: 2.6672654
• 摩尔折射率: 89.8255 cm^3
• 极化性: 33.918995 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4