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

• ChemBase编号: 763734
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CNC(=O)CC1CCN(CC1)C(C)C)C1CCCC1
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-13(2)22-9-7-14(8-10-22)11-17(23)19-12-16-20-18(24-21-16)15-5-3-4-6-15/h13-15H,3-12H2,1-2H3,(H,19,23)
• InChIKey: GKLYMKUSZKVIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0118846
• LogD (pH = 7.4): 0.48541823
• Log P: 2.4131413
• 摩尔折射率: 94.6127 cm^3
• 极化性: 36.111473 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: 1.65
• LOG S: -3.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6