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

• ChemBase编号: 480183
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H30N2O4/c1-27-21-4-2-3-18(13-21)16-25-9-8-24(17-20(25)7-10-26)15-19-5-6-22-23(14-19)29-12-11-28-22/h2-6,13-14,20,26H,7-12,15-17H2,1H3
• InChIKey: PBVVYKOKRQMYKM-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-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1879004
• LogD (pH = 7.4): 1.5756018
• Log P: 2.2713213
• 摩尔折射率: 113.5119 cm^3
• 极化性: 44.41675 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: 3.62
• LOG S: -0.9
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6