2-[1-(cyclohexylmethyl)-4-(cyclopropylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 845615
• 分子式: C17H32N2O
• 平均质量: 280.44878
• 单一同位素质量: 280.25146365
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)CC1CC1
• InChI: InChI=1S/C17H32N2O/c20-11-8-17-14-18(12-16-6-7-16)9-10-19(17)13-15-4-2-1-3-5-15/h15-17,20H,1-14H2
• InChIKey: VSZCOLBVMANNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(cyclopropylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(cyclopropylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(cyclopropylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0228411
• LogD (pH = 7.4): 0.29399574
• Log P: 2.3617744
• 摩尔折射率: 84.5531 cm^3
• 极化性: 33.537937 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.31
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6