N-[2-(2-fluorophenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 374682
• 分子式: C28H37FN2O3
• 平均质量: 468.6033832
• 单一同位素质量: 468.27882127
• SMILES: C1(C(C1C(=O)N1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2c(F)cccc2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C28H37FN2O3/c1-18-21(13-16-34-18)25(32)30(6)23(17-20-9-7-8-10-22(20)29)19-11-14-31(15-12-19)26(33)24-27(2,3)28(24,4)5/h7-10,13,16,19,23-24H,11-12,14-15,17H2,1-6H3
• InChIKey: NGAANFRITDNPMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.494876
• LogD (pH = 7.4): 4.4948783
• Log P: 4.4948783
• 摩尔折射率: 131.834 cm^3
• 极化性: 50.268787 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.98
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6