N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 630484
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nonc1C)OCCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C25H30N4O4/c1-19-25(28-33-27-19)31-18-14-26-24(30)21-7-9-22(10-8-21)32-23-12-16-29(17-13-23)15-11-20-5-3-2-4-6-20/h2-10,23H,11-18H2,1H3,(H,26,30)
• InChIKey: ULCAUXNLZOEHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 15.032231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22550057
• LogD (pH = 7.4): 1.4341577
• Log P: 2.8885539
• 摩尔折射率: 127.1428 cm^3
• 极化性: 47.88735 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.67
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 10