2-{4-[(4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 738771
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(CN(Cc2ccc(cc2)OC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H29N3O2/c1-17-4-3-5-19(22-17)15-24-12-11-23(16-20(24)10-13-25)14-18-6-8-21(26-2)9-7-18/h3-9,20,25H,10-16H2,1-2H3
• InChIKey: GHKBLQCVEHURFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(4-methoxybenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.514841
• LogD (pH = 7.4): 1.2468631
• Log P: 1.7533585
• 摩尔折射率: 104.4669 cm^3
• 极化性: 40.986675 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: -1.09
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6