N-[(2-fluorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 596648
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)nnsc1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C18H21FN4O2S/c19-15-6-2-1-5-14(15)10-20-17(24)8-7-13-4-3-9-23(11-13)18(25)16-12-26-22-21-16/h1-2,5-6,12-13H,3-4,7-11H2,(H,20,24)
• InChIKey: NJGQZNJMZABYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-fluorobenzyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.1326685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.313969
• LogD (pH = 7.4): 2.3139691
• Log P: 2.3139691
• 摩尔折射率: 97.8847 cm^3
• 极化性: 36.52142 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -4.29
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6