N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 753016
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c1-24-13-16-8-9-18(25-16)19(23)21-15-6-4-10-22(12-15)11-14-5-2-3-7-17(14)20/h2-3,5,7-9,15H,4,6,10-13H2,1H3,(H,21,23)
• InChIKey: BTAJWRKJSRDMLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.97176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8916336
• LogD (pH = 7.4): 2.147773
• Log P: 2.2549708
• 摩尔折射率: 93.9279 cm^3
• 极化性: 35.53104 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.42
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5