N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 482680
• 分子式: C29H34FN3O3
• 平均质量: 491.5969632
• 单一同位素质量: 491.25842018
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3ccc(NC(=O)C)cc3)CC2)C)c(occ1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H34FN3O3/c1-20-26(14-17-36-20)29(35)32(3)28(18-24-6-4-5-7-27(24)30)23-12-15-33(16-13-23)19-22-8-10-25(11-9-22)31-21(2)34/h4-11,14,17,23,28H,12-13,15-16,18-19H2,1-3H3,(H,31,34)
• InChIKey: QESWJDRQPUFJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-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): 1.3149741
• LogD (pH = 7.4): 3.04387
• Log P: 4.276239
• 摩尔折射率: 141.5918 cm^3
• 极化性: 52.886444 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: 3.78
• LOG S: -5.25
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 8