N-[1-(2,5-difluorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 573208
• 分子式: C16H20F2N2O2
• 平均质量: 310.3390064
• 单一同位素质量: 310.14928433
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)C2(CCN(CC2)C)O)CC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H20F2N2O2/c1-20-8-6-16(22,7-9-20)14(21)19-15(4-5-15)12-10-11(17)2-3-13(12)18/h2-3,10,22H,4-9H2,1H3,(H,19,21)
• InChIKey: QJEIZCBFOGWVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.517581
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7383416
• LogD (pH = 7.4): 0.02922077
• Log P: 1.0303032
• 摩尔折射率: 78.7019 cm^3
• 极化性: 30.049154 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3