3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(5-methylfuran-2-yl)ethyl]benzamide

• ChemBase编号: 558878
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCCc3oc(cc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N2O4/c1-16-5-8-19(28-16)9-12-24-22(26)18-3-2-4-21(15-18)29-20-10-13-25(14-11-20)23(27)17-6-7-17/h2-5,8,15,17,20H,6-7,9-14H2,1H3,(H,24,26)
• InChIKey: CBUUSFXUYBAWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.967628
• LogD (pH = 7.4): 1.9676284
• Log P: 1.9676285
• 摩尔折射率: 110.6364 cm^3
• 极化性: 42.082817 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: 2.28
• LOG S: -4.04
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7