2-{1-[(4-methylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 861411
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H29N3O/c1-19-4-6-20(7-5-19)17-27-13-12-26(18-23(27)10-14-28)16-21-8-9-24-22(15-21)3-2-11-25-24/h2-9,11,15,23,28H,10,12-14,16-18H2,1H3
• InChIKey: NBQMEHJVFKLGKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6707683
• LogD (pH = 7.4): 2.4393475
• Log P: 3.5869362
• 摩尔折射率: 115.0538 cm^3
• 极化性: 46.074543 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -2.18
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6