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

• ChemBase编号: 369602
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H33N3O3/c1-22-7-4-18(5-8-22)24-10-9-23(16-19(24)6-11-25)15-17-2-3-20-21(14-17)27-13-12-26-20/h2-3,14,18-19,25H,4-13,15-16H2,1H3
• InChIKey: HFGCLNUPSJXXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4440713
• LogD (pH = 7.4): -1.3868486
• Log P: 0.7313256
• 摩尔折射率: 107.8872 cm^3
• 极化性: 42.313824 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: 0.23
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 5