2-[1-(cyclohexylmethyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 600949
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H34N2O4/c1-26-20-11-18(12-21-22(20)28-16-27-21)13-23-8-9-24(19(15-23)7-10-25)14-17-5-3-2-4-6-17/h11-12,17,19,25H,2-10,13-16H2,1H3
• InChIKey: YKIVTSZVDXGOOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57587844
• LogD (pH = 7.4): 0.80866885
• Log P: 2.7712324
• 摩尔折射率: 109.4538 cm^3
• 极化性: 43.304962 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 4.2
• LOG S: -0.92
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6