2-(4-methoxyphenyl)-N-[4-(4-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 630607
• 分子式: C26H28F3N3O3
• 平均质量: 487.5140296
• 单一同位素质量: 487.20827643
• SMILES: C(C(F)(F)F)(c1occc1)NC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C26H28F3N3O3/c1-34-22-10-4-18(5-11-22)17-24(33)30-19-6-8-21(9-7-19)32-14-12-20(13-15-32)31-25(26(27,28)29)23-3-2-16-35-23/h2-11,16,20,25,31H,12-15,17H2,1H3,(H,30,33)
• InChIKey: VVNAALDEEDMAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[4-(4-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[4-(4-{[2,2,2-trifluoro-1-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-{[2,2,2-trifluoro-1-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.396278
• LogD (pH = 7.4): 4.438445
• Log P: 4.4390097
• 摩尔折射率: 128.8149 cm^3
• 极化性: 47.786396 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.41
• LOG S: -6.33
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7