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

• ChemBase编号: 851914
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)oc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(o1)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O3/c1-3-25(22(26)20-9-10-21(27-2)28-20)16-18-7-5-12-24(15-18)13-11-17-6-4-8-19(23)14-17/h4,6,8-10,14,18H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: ZJBRVBUQGHSEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-methoxyfuran-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-5-methoxy-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3959478
• LogD (pH = 7.4): 2.1396039
• Log P: 3.3047125
• 摩尔折射率: 107.5401 cm^3
• 极化性: 40.956974 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.86
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8