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

• ChemBase编号: 314925
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)NCCc3ccccc3)cc2)c(nco1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1ocnc1C)NCCc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-18-23(31-17-27-18)25(30)28-15-12-22(13-16-28)32-21-9-7-20(8-10-21)24(29)26-14-11-19-5-3-2-4-6-19/h2-10,17,22H,11-16H2,1H3,(H,26,29)
• InChIKey: IWAHBOSTGJGQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0041623
• LogD (pH = 7.4): 2.0041628
• Log P: 2.0041628
• 摩尔折射率: 121.4351 cm^3
• 极化性: 45.786186 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -6.26
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7