4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-yl)benzamide

• ChemBase编号: 432725
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CCOCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NC1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c24-20(22-17-9-13-26-14-10-17)15-3-5-18(6-4-15)27-19-7-11-23(12-8-19)21(25)16-1-2-16/h3-6,16-17,19H,1-2,7-14H2,(H,22,24)
• InChIKey: ICQQXLVFLAKTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(oxan-4-yl)benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.154582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88457316
• LogD (pH = 7.4): 0.8845737
• Log P: 0.8845737
• 摩尔折射率: 102.0933 cm^3
• 极化性: 39.354538 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5