N-[(2-fluorophenyl)methyl]-3-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 455410
• 分子式: C21H26FN3O2S
• 平均质量: 403.5134432
• 单一同位素质量: 403.17297631
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C21H26FN3O2S/c1-15-24-18(14-28-15)11-21(27)25-10-4-5-16(13-25)8-9-20(26)23-12-17-6-2-3-7-19(17)22/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,23,26)
• InChIKey: KTHGLYVBQFASDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.485897
• LogD (pH = 7.4): 2.4872375
• Log P: 2.4872544
• 摩尔折射率: 107.2872 cm^3
• 极化性: 41.101353 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.06
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7