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

• ChemBase编号: 564592
• 分子式: C23H32FN3O2
• 平均质量: 401.5174832
• 单一同位素质量: 401.2478555
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(F)cc3)CCC2)C)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C23H32FN3O2/c1-25(2)17-21-10-11-22(29-21)23(28)26(3)15-19-5-4-13-27(16-19)14-12-18-6-8-20(24)9-7-18/h6-11,19H,4-5,12-17H2,1-3H3
• InChIKey: KWVLHJICAZCAIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3251376
• LogD (pH = 7.4): 0.967696
• Log P: 2.8776827
• 摩尔折射率: 115.4952 cm^3
• 极化性: 43.622887 Å^3
• 极化表面积: 39.93 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: 2.36
• LOG S: -2.17
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7