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

• ChemBase编号: 450017
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)CN1CC(CCc2c(F)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c1-22-20(24)19-11-10-17(25-19)14-23-12-4-5-15(13-23)8-9-16-6-2-3-7-18(16)21/h2-3,6-7,10-11,15H,4-5,8-9,12-14H2,1H3,(H,22,24)
• InChIKey: HVROTXWODHMZRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5144901
• Log P: 3.350189
• 摩尔折射率: 96.9712 cm^3
• 极化性: 36.581657 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.807005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7406391

Provided by Chembridge

• Log P: 3.18
• LOG S: -4.43
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1