N-(4-fluoro-2-methylphenyl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 768843
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)c(nns1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23FN4O2S/c1-12-10-15(20)6-7-16(12)21-17(25)8-5-14-4-3-9-24(11-14)19(26)18-13(2)22-23-27-18/h6-7,10,14H,3-5,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: SNUKHIPJMHAQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.998445
• LogD (pH = 7.4): 2.9984453
• Log P: 2.9984453
• 摩尔折射率: 104.6193 cm^3
• 极化性: 38.19215 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5