1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentan-1-amine

• ChemBase编号: 590141
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(onc1CC1CCN(CC1)CCC)C1(N)CCCC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1(N)CCCC1
• InChI: InChI=1S/C16H28N4O/c1-2-9-20-10-5-13(6-11-20)12-14-18-15(21-19-14)16(17)7-3-4-8-16/h13H,2-12,17H2,1H3
• InChIKey: JRIMSYZREOVXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentan-1-amine
• IUPAC传统名: 1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentan-1-amine
• 别名: (1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2748466
• LogD (pH = 7.4): -0.13424289
• Log P: 2.3722548
• 摩尔折射率: 85.1259 cm^3
• 极化性: 32.73123 Å^3
• 极化表面积: 68.18 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: 1
• Log P: 1.93
• LOG S: -1.97
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5