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

• ChemBase编号: 863751
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(oc(nn1)CCC)NCC1(N2CCN(CC2)C)CCCCC1
• Canonical SMILES: CCCc1nnc(o1)NCC1(CCCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C17H31N5O/c1-3-7-15-19-20-16(23-15)18-14-17(8-5-4-6-9-17)22-12-10-21(2)11-13-22/h3-14H2,1-2H3,(H,18,20)
• InChIKey: YRSKOQOJQICPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.263107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8746179
• LogD (pH = 7.4): 0.8799476
• Log P: 1.9686862
• 摩尔折射率: 95.2923 cm^3
• 极化性: 35.716385 Å^3
• 极化表面积: 57.43 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: 1.83
• LOG S: -2.1
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 6