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

• ChemBase编号: 738826
• 分子式: C27H29F3N2O2
• 平均质量: 470.5265696
• 单一同位素质量: 470.21811284
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3c(c(F)ccc3)F)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C27H29F3N2O2/c1-18-22(12-15-34-18)27(33)31(2)25(16-20-6-3-4-8-23(20)28)19-10-13-32(14-11-19)17-21-7-5-9-24(29)26(21)30/h3-9,12,15,19,25H,10-11,13-14,16-17H2,1-2H3
• InChIKey: KWSKIJWSTFPCLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(2,3-difluorobenzyl)-4-piperidinyl]-2-(2-fluorophenyl)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): 3.4574122
• LogD (pH = 7.4): 5.0374045
• Log P: 5.323932
• 摩尔折射率: 127.1616 cm^3
• 极化性: 47.372047 Å^3
• 极化表面积: 36.69 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: 4.98
• LOG S: -5.08
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7