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

• ChemBase编号: 520911
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(onc1C)C(NC(=O)CC1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-14(16-17-12(4)19-22-16)18-15(21)10-13-6-8-20(9-7-13)11(2)3/h11,13-14H,5-10H2,1-4H3,(H,18,21)
• InChIKey: LMSSBNRWJFLMHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5498527
• LogD (pH = 7.4): -0.0525489
• Log P: 1.8751705
• 摩尔折射率: 87.0294 cm^3
• 极化性: 33.159386 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.27
• LOG S: -2.53
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6