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

• ChemBase编号: 506875
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(CN(CC1)C1CCCCCC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCCCCC1
• InChI: InChI=1S/C22H36N2O3/c1-26-21-13-18(14-22(15-21)27-2)16-23-10-11-24(17-20(23)9-12-25)19-7-5-3-4-6-8-19/h13-15,19-20,25H,3-12,16-17H2,1-2H3
• InChIKey: GMBSIKCCYNYIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cycloheptyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cycloheptyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cycloheptyl-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): -0.26014283
• LogD (pH = 7.4): 1.0420895
• Log P: 3.1198835
• 摩尔折射率: 110.0203 cm^3
• 极化性: 43.35957 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: 4.44
• LOG S: -1.94
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5