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

• ChemBase编号: 526998
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H30N2O3/c23-10-7-18-15-21(8-9-22(18)17-3-1-2-4-17)14-16-5-6-19-20(13-16)25-12-11-24-19/h5-6,13,17-18,23H,1-4,7-12,14-15H2
• InChIKey: TXEVAVAWANIXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.237747
• LogD (pH = 7.4): 0.24059987
• Log P: 2.0592213
• 摩尔折射率: 98.8493 cm^3
• 极化性: 38.94497 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -0.94
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5