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

• ChemBase编号: 781717
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(CN(CC1)CCc1ccccc1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-18-6-5-9-20(22-18)16-24-14-13-23(17-21(24)11-15-25)12-10-19-7-3-2-4-8-19/h2-9,21,25H,10-17H2,1H3
• InChIKey: OLQKGMNMRITFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(2-phenylethyl)-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): -0.60909635
• LogD (pH = 7.4): 1.2103614
• Log P: 2.1996908
• 摩尔折射率: 102.7587 cm^3
• 极化性: 40.25815 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.21
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7