N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 526360
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)COC)CCC(C(=O)NCc2c(ccc(c2)F)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C17H23FN2O3/c1-12-3-4-15(18)9-14(12)10-19-17(22)13-5-7-20(8-6-13)16(21)11-23-2/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: LVVJFUVLSSCMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.866243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1133827
• LogD (pH = 7.4): 1.1133828
• Log P: 1.1133828
• 摩尔折射率: 85.6837 cm^3
• 极化性: 32.597145 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5