1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 598049
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(no1)C)C1N(C(=O)CC2CCN(CC2)CCC)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C18H30N4O2/c1-3-9-21-11-7-15(8-12-21)13-17(23)22-10-5-4-6-16(22)18-19-14(2)20-24-18/h15-16H,3-13H2,1-2H3
• InChIKey: DIQWFBYKGDCJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(1-propyl-4-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2864274
• LogD (pH = 7.4): 0.20007443
• Log P: 2.1457913
• 摩尔折射率: 94.9007 cm^3
• 极化性: 36.111446 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5