N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 769216
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Nc1c(cc(cc1)C)F
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C21H25FN2O3/c1-15-8-9-20(19(22)11-15)23-21(25)24-10-4-5-16(13-24)14-27-18-7-3-6-17(12-18)26-2/h3,6-9,11-12,16H,4-5,10,13-14H2,1-2H3,(H,23,25)
• InChIKey: GSOLXVHFMVGROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• 别名: N-(2-fluoro-4-methylphenyl)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.560733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9775832
• LogD (pH = 7.4): 3.977555
• Log P: 3.9775836
• 摩尔折射率: 103.8153 cm^3
• 极化性: 39.04629 Å^3
• 极化表面积: 50.8 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: 3.66
• LOG S: -5.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5