2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 836846
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(CN(Cc2cnccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccnc1
• InChI: InChI=1S/C21H29N3O2/c1-17-12-18(5-6-21(17)26-2)15-24-10-9-23(16-20(24)7-11-25)14-19-4-3-8-22-13-19/h3-6,8,12-13,20,25H,7,9-11,14-16H2,1-2H3
• InChIKey: GPGQTHDZPPTAMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(3-pyridinylmethyl)-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): -0.46659756
• LogD (pH = 7.4): 1.305913
• Log P: 2.0539377
• 摩尔折射率: 105.4388 cm^3
• 极化性: 40.986034 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: 2.7
• LOG S: -0.91
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6