2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 431165
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H33N3O2/c1-19-20(2)26(31-3)9-7-23(19)17-29-13-12-28(18-24(29)10-14-30)16-21-6-8-25-22(15-21)5-4-11-27-25/h4-9,11,15,24,30H,10,12-14,16-18H2,1-3H3
• InChIKey: JWIVIFIBHNJUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0377945
• LogD (pH = 7.4): 2.808843
• Log P: 3.9426863
• 摩尔折射率: 126.5582 cm^3
• 极化性: 50.31786 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -2.28
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6