2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 522326
• 分子式: C26H41N5O
• 平均质量: 439.63664
• 单一同位素质量: 439.33111096
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C26H41N5O/c1-20(2)29-11-6-23(7-12-29)30-14-13-28(18-24(30)8-15-32)19-25-22(4)16-21(3)17-26(25)31-10-5-9-27-31/h5,9-10,16-17,20,23-24,32H,6-8,11-15,18-19H2,1-4H3
• InChIKey: JSLUZIRDBYYKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1415088
• LogD (pH = 7.4): -0.15549473
• Log P: 3.1042373
• 摩尔折射率: 134.5413 cm^3
• 极化性: 52.332226 Å^3
• 极化表面积: 47.77 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: 3.9
• LOG S: -2.31
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6