N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 845955
• 分子式: C29H33FN2O3
• 平均质量: 476.5823232
• 单一同位素质量: 476.24752115
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc4c(OCC4)cc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C29H33FN2O3/c1-20-25(12-16-34-20)29(33)31(2)27(18-23-5-3-4-6-26(23)30)22-9-13-32(14-10-22)19-21-7-8-28-24(17-21)11-15-35-28/h3-8,12,16-17,22,27H,9-11,13-15,18-19H2,1-2H3
• InChIKey: GBCQDVSNQAXATL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0252564
• LogD (pH = 7.4): 3.7720861
• Log P: 4.920746
• 摩尔折射率: 136.5016 cm^3
• 极化性: 51.55565 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.8
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7