N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 526576
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(oc(n1)CN(C(=O)CC1CCN(CC1)C(C)C)C)c1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-11-9-16(10-12-24)13-19(25)23(3)14-18-21-22-20(26-18)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3
• InChIKey: FLYWZNWXTBFXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(1-isopropylpiperidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6651742
• LogD (pH = 7.4): -0.25505343
• Log P: 1.6695236
• 摩尔折射率: 113.6949 cm^3
• 极化性: 39.81858 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.55
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6