4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 387816
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2oc(cc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O5/c1-16-3-6-20(28-16)15-23-22(26)17-4-7-18(8-5-17)29-19-9-12-24(13-10-19)21(25)11-14-27-2/h3-8,19H,9-15H2,1-2H3,(H,23,26)
• InChIKey: LZMNKSJLOHGINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1907635
• LogD (pH = 7.4): 1.1907636
• Log P: 1.1907637
• 摩尔折射率: 109.5246 cm^3
• 极化性: 41.680313 Å^3
• 极化表面积: 81.01 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: 1.89
• LOG S: -4.62
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7