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

• ChemBase编号: 484565
• 分子式: C19H22F2N4O2S
• 平均质量: 408.4653864
• 单一同位素质量: 408.1431534
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c(nns1)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H22F2N4O2S/c1-12-18(28-24-23-12)19(27)25-8-2-3-13(11-25)5-7-17(26)22-10-14-4-6-15(20)16(21)9-14/h4,6,9,13H,2-3,5,7-8,10-11H2,1H3,(H,22,26)
• InChIKey: HRQWFCGTNRMMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.569075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3346303
• LogD (pH = 7.4): 2.3346303
• Log P: 2.3346305
• 摩尔折射率: 102.8487 cm^3
• 极化性: 38.03809 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: 1.24
• LOG S: -4.82
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6