N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 518660
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C22H26FN3O2S/c1-16-13-18(23)8-9-19(16)25-20(27)10-7-17-5-4-12-26(14-17)22(28)15-29-21-6-2-3-11-24-21/h2-3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1H3,(H,25,27)
• InChIKey: NRCUVQLPTUOZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[(2-pyridinylthio)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.628521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6571195
• LogD (pH = 7.4): 3.6599307
• Log P: 3.6599667
• 摩尔折射率: 115.8372 cm^3
• 极化性: 43.610836 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: 2.92
• LOG S: -6.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7