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

• ChemBase编号: 367051
• 分子式: C27H30F2N2O2
• 平均质量: 452.5361064
• 单一同位素质量: 452.22753465
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(Cc2ccc(cc2)C)CC1)C)c1occc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H30F2N2O2/c1-19-5-7-20(8-6-19)18-31-13-11-21(12-14-31)25(16-22-9-10-23(28)17-24(22)29)30(2)27(32)26-4-3-15-33-26/h3-10,15,17,21,25H,11-14,16,18H2,1-2H3
• InChIKey: SIPVJJDZDRRDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-{2-(2,4-difluorophenyl)-1-[1-(4-methylbenzyl)-4-piperidinyl]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): 2.2931354
• LogD (pH = 7.4): 3.9477942
• Log P: 5.4150915
• 摩尔折射率: 126.7142 cm^3
• 极化性: 47.669537 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: 4.91
• LOG S: -5.54
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7