3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 786178
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nnc(o1)C)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H26N4O3/c1-13-5-7-16(24-13)10-19-17(23)8-6-15-4-3-9-22(11-15)12-18-21-20-14(2)25-18/h5,7,15H,3-4,6,8-12H2,1-2H3,(H,19,23)
• InChIKey: UIMIQLLIZWEASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.409348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3670232
• LogD (pH = 7.4): 0.08718269
• Log P: 0.27756256
• 摩尔折射率: 95.6471 cm^3
• 极化性: 35.882805 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7