2-[1-(3-methylbut-2-en-1-yl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 832775
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H29N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-18-5-6-21-19(14-18)4-3-9-22-21/h3-7,9,14,20,25H,8,10-13,15-16H2,1-2H3
• InChIKey: FSXAHIIUDBPKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbut-2-en-1-yl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(3-methyl-2-buten-1-yl)-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): -0.20816483
• LogD (pH = 7.4): 1.5588807
• Log P: 2.7102878
• 摩尔折射率: 104.5182 cm^3
• 极化性: 41.826878 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: 3.68
• LOG S: -1.65
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6