4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide

• ChemBase编号: 564940
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(c(onc1C)C)CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1c(C)noc1C
• InChI: InChI=1S/C22H27N3O4/c1-14-20(15(2)29-24-14)13-23-21(26)16-5-7-18(8-6-16)28-19-9-11-25(12-10-19)22(27)17-3-4-17/h5-8,17,19H,3-4,9-13H2,1-2H3,(H,23,26)
• InChIKey: ARCOSUIBWFYECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(dimethyl-1,2-oxazol-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[(3,5-dimethylisoxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.833499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3432945
• LogD (pH = 7.4): 1.343337
• Log P: 1.3433377
• 摩尔折射率: 109.4136 cm^3
• 极化性: 41.141243 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6