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

• ChemBase编号: 324126
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H29N3O3/c1-17-3-2-4-19(23-17)15-25-9-8-24(16-20(25)7-10-26)14-18-5-6-21-22(13-18)28-12-11-27-21/h2-6,13,20,26H,7-12,14-16H2,1H3
• InChIKey: QHRAOFYPQZWHTF-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-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5956185
• LogD (pH = 7.4): 1.0763975
• Log P: 1.4241623
• 摩尔折射率: 108.9611 cm^3
• 极化性: 42.76617 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.31
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6