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

• ChemBase编号: 382127
• 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)Nc3c(cc(cc3)F)C)CCC2)nnsc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1csnn1
• InChI: InChI=1S/C18H21FN4O2S/c1-12-9-14(19)5-6-15(12)20-17(24)7-4-13-3-2-8-23(10-13)18(25)16-11-26-22-21-16/h5-6,9,11,13H,2-4,7-8,10H2,1H3,(H,20,24)
• InChIKey: MRAMPSHTCPXHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1,2,3-thiadiazol-4-ylcarbonyl)-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): 3.1204858
• LogD (pH = 7.4): 3.120486
• Log P: 3.120486
• 摩尔折射率: 99.8717 cm^3
• 极化性: 36.441055 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: 0.99
• LOG S: -5.2
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5