N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 693684
• 分子式: C27H28F2N2O3
• 平均质量: 466.5196264
• 单一同位素质量: 466.20679921
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(c(F)ccc3)F)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1cccc(c1F)F)Cc1ccccc1
• InChI: InChI=1S/C27H28F2N2O3/c1-18-21(13-16-34-18)26(32)30(2)24(17-19-7-4-3-5-8-19)20-11-14-31(15-12-20)27(33)22-9-6-10-23(28)25(22)29/h3-10,13,16,20,24H,11-12,14-15,17H2,1-2H3
• InChIKey: WJFQBYZYTKRTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-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): 4.537826
• LogD (pH = 7.4): 4.537826
• Log P: 4.537826
• 摩尔折射率: 127.2743 cm^3
• 极化性: 47.18348 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: 3.57
• LOG S: -5.58
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6