N-[(5-fluoro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

• ChemBase编号: 661702
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C1(C(=O)NCc2c(ccc(c2)F)C)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C15H21FN2O2/c1-11-3-4-13(16)9-12(11)10-17-14(19)15(20)5-7-18(2)8-6-15/h3-4,9,20H,5-8,10H2,1-2H3,(H,17,19)
• InChIKey: CIXMNRBMZRGKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-4-hydroxy-1-methylpiperidine-4-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.666299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7569728
• LogD (pH = 7.4): 0.010632708
• Log P: 1.0116894
• 摩尔折射率: 76.4259 cm^3
• 极化性: 29.124508 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: 0.78
• LOG S: -1.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3