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

• ChemBase编号: 541054
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(CN(CC2CC2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C18H28N2O/c1-15-2-4-17(5-3-15)13-20-10-9-19(12-16-6-7-16)14-18(20)8-11-21/h2-5,16,18,21H,6-14H2,1H3
• InChIKey: LJBFSKLHPHFSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6885032
• LogD (pH = 7.4): 0.93177557
• Log P: 2.4853857
• 摩尔折射率: 88.4619 cm^3
• 极化性: 34.588398 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: 3.41
• LOG S: -1.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6