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

• ChemBase编号: 455378
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(CN(Cc2ccc(C#C)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C22H27N3O/c1-3-19-7-9-20(10-8-19)15-24-12-13-25(22(17-24)11-14-26)16-21-6-4-5-18(2)23-21/h1,4-10,22,26H,11-17H2,2H3
• InChIKey: BHLIWGMRMOADDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31372842
• LogD (pH = 7.4): 1.4746449
• Log P: 2.061865
• 摩尔折射率: 103.176 cm^3
• 极化性: 41.064545 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: 3.05
• LOG S: -1.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7