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

• ChemBase编号: 783081
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: C(C(F)(F)F)(c1occc1)NC1CCN(c2ccc(NC(=O)c3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C25H26F3N3O3/c1-33-21-10-4-17(5-11-21)24(32)30-18-6-8-20(9-7-18)31-14-12-19(13-15-31)29-23(25(26,27)28)22-3-2-16-34-22/h2-11,16,19,23,29H,12-15H2,1H3,(H,30,32)
• InChIKey: QNIFUNPDDDDPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.418231
• LogD (pH = 7.4): 4.458309
• Log P: 4.4588447
• 摩尔折射率: 124.7635 cm^3
• 极化性: 45.936745 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.64
• LOG S: -5.89
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 6