2-[1-(cyclohexylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 405016
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H34N2O3/c25-11-8-20-17-23(9-10-24(20)16-18-4-2-1-3-5-18)15-19-6-7-21-22(14-19)27-13-12-26-21/h6-7,14,18,20,25H,1-5,8-13,15-17H2
• InChIKey: UOTMUUYUDTVODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53995335
• LogD (pH = 7.4): 0.8183317
• Log P: 2.8188028
• 摩尔折射率: 108.1811 cm^3
• 极化性: 42.62957 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -1.49
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6