4-methoxy-N-[2-(5-methylfuran-2-yl)ethyl]-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 433565
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3oc(cc3)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C23H32N2O4/c1-16(2)25-13-10-20(11-14-25)29-22-15-18(6-8-21(22)27-4)23(26)24-12-9-19-7-5-17(3)28-19/h5-8,15-16,20H,9-14H2,1-4H3,(H,24,26)
• InChIKey: BVNROKRLGWAAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59928685
• LogD (pH = 7.4): 1.015995
• Log P: 2.5766497
• 摩尔折射率: 114.5966 cm^3
• 极化性: 43.793346 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.08
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8