N-[2-(2,4-difluorophenyl)-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 466186
• 分子式: C28H31F2N3O3
• 平均质量: 495.5608464
• 单一同位素质量: 495.23334831
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)C)c1occc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C28H31F2N3O3/c1-19(34)31-24-9-5-20(6-10-24)18-33-13-11-21(12-14-33)26(16-22-7-8-23(29)17-25(22)30)32(2)28(35)27-4-3-15-36-27/h3-10,15,17,21,26H,11-14,16,18H2,1-2H3,(H,31,34)
• InChIKey: QBYQCRMSWNKXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-2-(2,4-difluorophenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1761132
• LogD (pH = 7.4): 2.904371
• Log P: 4.1393805
• 摩尔折射率: 136.536 cm^3
• 极化性: 50.817646 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 3.43
• LOG S: -5.61
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8