2-{4-cyclobutyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 859005
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(CC1)C1CCC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCC1
• InChI: InChI=1S/C19H30N2O3/c1-23-18-10-15(11-19(12-18)24-2)13-20-7-8-21(16-4-3-5-16)14-17(20)6-9-22/h10-12,16-17,22H,3-9,13-14H2,1-2H3
• InChIKey: HZBHAKQOSKJDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclobutyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclobutyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclobutyl-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1760423
• LogD (pH = 7.4): 0.55313003
• Log P: 1.7861776
• 摩尔折射率: 96.2173 cm^3
• 极化性: 37.831253 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -1.05
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5