4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 652026
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2oc(cc2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1ccc(o1)C
• InChI: InChI=1S/C22H26N2O4/c1-15-2-7-20(27-15)14-23-21(25)16-5-8-18(9-6-16)28-19-10-12-24(13-11-19)22(26)17-3-4-17/h2,5-9,17,19H,3-4,10-14H2,1H3,(H,23,25)
• InChIKey: CRDCZPJADWFDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.84571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9076684
• LogD (pH = 7.4): 1.9076687
• Log P: 1.9076687
• 摩尔折射率: 105.771 cm^3
• 极化性: 40.24378 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -5.25
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6