N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide

• ChemBase编号: 772860
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C(=O)(C1N(C)CCCC1)NCc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)C1CCCCN1C
• InChI: InChI=1S/C15H21FN2O2/c1-18-8-4-3-5-13(18)15(19)17-10-11-6-7-14(20-2)12(16)9-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,17,19)
• InChIKey: SHTACHLHHQUWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylpiperidine-2-carboxamide
• 别名: N-(3-fluoro-4-methoxybenzyl)-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.498856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3292212
• LogD (pH = 7.4): 1.3774631
• Log P: 1.8567125
• 摩尔折射率: 75.9711 cm^3
• 极化性: 29.253994 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.43
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4