N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 314624
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)c(ncs1)C
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NC(=O)c1scnc1C
• InChI: InChI=1S/C17H20FN3OS/c1-12-16(23-11-19-12)17(22)20-14-6-4-8-21(10-14)9-13-5-2-3-7-15(13)18/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,20,22)
• InChIKey: FKUWRFZAXVNHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.541155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1463358
• LogD (pH = 7.4): 2.2509067
• Log P: 2.3215487
• 摩尔折射率: 89.6764 cm^3
• 极化性: 33.842304 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.98
• LOG S: -3.52
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4