N-[1-(1-benzylpiperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 394061
• 分子式: C26H28F2N2O2
• 平均质量: 438.5095264
• 单一同位素质量: 438.21188459
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2ccccc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H28F2N2O2/c1-29(26(31)25-8-5-15-32-25)24(16-21-9-10-22(27)17-23(21)28)20-11-13-30(14-12-20)18-19-6-3-2-4-7-19/h2-10,15,17,20,24H,11-14,16,18H2,1H3
• InChIKey: HDKIBDAWPRGYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-benzylpiperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(1-benzylpiperidin-4-yl)-2-(2,4-difluorophenyl)ethyl]-N-methylfuran-2-carboxamide
• 别名: N-[1-(1-benzyl-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): 1.7642044
• LogD (pH = 7.4): 3.4085224
• Log P: 4.90167
• 摩尔折射率: 121.673 cm^3
• 极化性: 45.90827 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.95
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7