5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 483766
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)CN1CC(CCc2ccc(F)cc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O2/c1-22-20(24)19-11-10-18(25-19)14-23-12-2-3-16(13-23)5-4-15-6-8-17(21)9-7-15/h6-11,16H,2-5,12-14H2,1H3,(H,22,24)
• InChIKey: VNNMEDZMGGRBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807005
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.64177185
• LogD (pH = 7.4): 2.414059
• Log P: 3.350189
• 摩尔折射率: 96.9712 cm^3
• 极化性: 36.579926 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• 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