1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 669107
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1C)CC1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)CCCN1CCCCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-19-17(24-20-15)14-16-7-12-22(13-8-16)18(23)6-5-11-21-9-3-2-4-10-21/h16H,2-14H2,1H3
• InChIKey: QKYOEYGYDVVAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-4-(piperidin-1-yl)butan-1-one
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[4-(1-piperidinyl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8544449
• LogD (pH = 7.4): -0.3927234
• Log P: 1.5931665
• 摩尔折射率: 95.3372 cm^3
• 极化性: 36.036064 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: 1.68
• LOG S: -3.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6