N-[3-(3-fluorophenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 606928
• 分子式: C24H25FN4OS
• 平均质量: 436.5449032
• 单一同位素质量: 436.17331066
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H25FN4OS/c1-31-24-26-14-17(15-27-24)16-29-10-8-18(9-11-29)23(30)28-22-7-3-5-20(13-22)19-4-2-6-21(25)12-19/h2-7,12-15,18H,8-11,16H2,1H3,(H,28,30)
• InChIKey: ORJRBJQQCNDIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.884967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7858727
• LogD (pH = 7.4): 4.336449
• Log P: 4.595475
• 摩尔折射率: 125.9817 cm^3
• 极化性: 48.529755 Å^3
• 极化表面积: 58.12 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: 3.84
• LOG S: -6.1
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5