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

• ChemBase编号: 714788
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: N1(C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H29N5O/c1-19-4-2-5-21(25-19)17-27-14-13-26(18-23(27)10-15-29)16-20-6-8-22(9-7-20)28-12-3-11-24-28/h2-9,11-12,23,29H,10,13-18H2,1H3
• InChIKey: ZXIUAOQLCBGGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(6-methyl-2-pyridinyl)methyl]-4-[4-(1H-pyrazol-1-yl)benzyl]-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): -0.5496957
• LogD (pH = 7.4): 1.2657994
• Log P: 1.9968482
• 摩尔折射率: 116.3654 cm^3
• 极化性: 45.560993 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.49
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7