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

• ChemBase编号: 516214
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1c(onc1CN1CCN(CC1)C)C1(N)CCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C1(N)CCCC1
• InChI: InChI=1S/C13H23N5O/c1-17-6-8-18(9-7-17)10-11-15-12(19-16-11)13(14)4-2-3-5-13/h2-10,14H2,1H3
• InChIKey: AHNUGWFQICFQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6771154
• LogD (pH = 7.4): -0.29380253
• Log P: 0.63127327
• 摩尔折射率: 75.031 cm^3
• 极化性: 28.81741 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: 0.17
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3