N-[4-(3-fluorophenyl)phenyl]-2-(methoxymethyl)piperidine-1-carboxamide

• ChemBase编号: 535445
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1C(COC)CCCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: COCC1CCCCN1C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-14-19-7-2-3-12-23(19)20(24)22-18-10-8-15(9-11-18)16-5-4-6-17(21)13-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3,(H,22,24)
• InChIKey: MBLZPTLPNCCNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-2-(methoxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-2-(methoxymethyl)piperidine-1-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-2-(methoxymethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.33045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9778478
• LogD (pH = 7.4): 3.9778473
• Log P: 3.9778478
• 摩尔折射率: 97.5994 cm^3
• 极化性: 37.94608 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4