4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(furan-2-yl)ethyl]benzamide

• ChemBase编号: 398154
• 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)NCCc2occc2)cc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1ccco1)C1CC1
• InChI: InChI=1S/C22H26N2O4/c25-21(23-12-9-18-2-1-15-27-18)16-5-7-19(8-6-16)28-20-10-13-24(14-11-20)22(26)17-3-4-17/h1-2,5-8,15,17,20H,3-4,9-14H2,(H,23,25)
• InChIKey: UNWPYSSSZYVRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(furan-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(furan-2-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[2-(2-furyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.05874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7680666
• LogD (pH = 7.4): 1.7680671
• Log P: 1.7680671
• 摩尔折射率: 105.4867 cm^3
• 极化性: 40.319767 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7