N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 453962
• 分子式: C26H26F4N2O2
• 平均质量: 474.4904528
• 单一同位素质量: 474.19304096
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2c(ccc(c2)F)F)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C26H26F4N2O2/c1-31(26(33)25-3-2-12-34-25)24(14-18-4-5-21(28)15-23(18)30)17-8-10-32(11-9-17)16-19-13-20(27)6-7-22(19)29/h2-7,12-13,15,17,24H,8-11,14,16H2,1H3
• InChIKey: CZTBABKTNDPGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[1-[1-(2,5-difluorobenzyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3313463
• LogD (pH = 7.4): 4.905916
• Log P: 5.187074
• 摩尔折射率: 122.1058 cm^3
• 极化性: 45.363754 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: 4.69
• LOG S: -5.52
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7