N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide

• ChemBase编号: 384349
• 分子式: C22H26FN3O2S
• 平均质量: 415.5241432
• 单一同位素质量: 415.17297631
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C22H26FN3O2S/c1-15-13-17(23)8-9-19(15)25-20(27)10-7-16-5-4-12-26(14-16)22(28)18-6-3-11-24-21(18)29-2/h3,6,8-9,11,13,16H,4-5,7,10,12,14H2,1-2H3,(H,25,27)
• InChIKey: OSUVJIKXEPVRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1506243
• LogD (pH = 7.4): 4.1508965
• Log P: 4.1509004
• 摩尔折射率: 116.8612 cm^3
• 极化性: 43.40141 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5