2-fluoro-N-(4-{4-[(1-phenylcyclopropyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase编号: 489388
• 分子式: C27H28FN3O
• 平均质量: 429.5291232
• 单一同位素质量: 429.22164075
• SMILES: C1(CC1)(NC1CCN(c2ccc(NC(=O)c3c(F)cccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C27H28FN3O/c28-25-9-5-4-8-24(25)26(32)29-21-10-12-23(13-11-21)31-18-14-22(15-19-31)30-27(16-17-27)20-6-2-1-3-7-20/h1-13,22,30H,14-19H2,(H,29,32)
• InChIKey: INJIFHPEECJUBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(4-{4-[(1-phenylcyclopropyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC传统名: 2-fluoro-N-(4-{4-[(1-phenylcyclopropyl)amino]piperidin-1-yl}phenyl)benzamide
• 别名: 2-fluoro-N-(4-{4-[(1-phenylcyclopropyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.164196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8935612
• LogD (pH = 7.4): 2.9847941
• Log P: 5.073441
• 摩尔折射率: 128.1063 cm^3
• 极化性: 48.122356 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.25
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6