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

• ChemBase编号: 551230
• 分子式: C18H20F2N4O2S
• 平均质量: 394.4388064
• 单一同位素质量: 394.12750334
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C18H20F2N4O2S/c19-14-5-3-13(8-15(14)20)9-21-17(25)6-4-12-2-1-7-24(11-12)18(26)16-10-22-27-23-16/h3,5,8,10,12H,1-2,4,6-7,9,11H2,(H,21,25)
• InChIKey: AUBRUWCKICQHIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.485693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.250385
• LogD (pH = 7.4): 2.2503848
• Log P: 2.2503853
• 摩尔折射率: 98.5793 cm^3
• 极化性: 36.30471 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: 1.93
• LOG S: -4.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6