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

• ChemBase编号: 837163
• 分子式: C16H18FN3OS
• 平均质量: 319.3970232
• 单一同位素质量: 319.11546143
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)scnc1
• Canonical SMILES: Fc1ccccc1CN1CCC(C1)CNC(=O)c1cncs1
• InChI: InChI=1S/C16H18FN3OS/c17-14-4-2-1-3-13(14)10-20-6-5-12(9-20)7-19-16(21)15-8-18-11-22-15/h1-4,8,11-12H,5-7,9-10H2,(H,19,21)
• InChIKey: PVOOJZUBEZXTCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7240644
• LogD (pH = 7.4): 1.0447956
• Log P: 1.7903644
• 摩尔折射率: 85.4239 cm^3
• 极化性: 32.091103 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5