4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol

• ChemBase编号: 497124
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(CN(Cc2c(cc(cc2C)O)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C18H30N2O/c1-6-16-11-19(7-8-20(16)13(2)3)12-18-14(4)9-17(21)10-15(18)5/h9-10,13,16,21H,6-8,11-12H2,1-5H3
• InChIKey: WLRDPWMIWKDRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}-3,5-dimethylphenol
• IUPAC传统名: 4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]-3,5-dimethylphenol
• 别名: 4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]-3,5-dimethylphenol

理论计算性质

JChem

• Acid pKa: 9.914866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8296496
• LogD (pH = 7.4): 2.1832075
• Log P: 3.6520429
• 摩尔折射率: 90.8243 cm^3
• 极化性: 35.23088 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4