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

• ChemBase编号: 442205
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)c1cc(oc1C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H31FN2O2/c1-4-26(23(27)22-13-17(2)28-18(22)3)16-20-8-6-11-25(15-20)12-10-19-7-5-9-21(24)14-19/h5,7,9,13-14,20H,4,6,8,10-12,15-16H2,1-3H3
• InChIKey: HLEOWZVZGQPICN-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)-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9152397
• LogD (pH = 7.4): 2.6514225
• Log P: 3.8522143
• 摩尔折射率: 112.2455 cm^3
• 极化性: 41.94515 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.4
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6