N,2-dimethyl-N-(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 314084
• 分子式: C28H29F3N2O3
• 平均质量: 498.5366696
• 单一同位素质量: 498.21302746
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(C(F)(F)F)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C28H29F3N2O3/c1-19-24(13-16-36-19)27(35)32(2)25(17-20-7-4-3-5-8-20)21-11-14-33(15-12-21)26(34)22-9-6-10-23(18-22)28(29,30)31/h3-10,13,16,18,21,25H,11-12,14-15,17H2,1-2H3
• InChIKey: OVUZLVOLLXARRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}ethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1302705
• LogD (pH = 7.4): 5.1302705
• Log P: 5.1302705
• 摩尔折射率: 132.8152 cm^3
• 极化性: 48.836266 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.46
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6