2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 344279
• 分子式: C26H41N5O
• 平均质量: 439.63664
• 单一同位素质量: 439.33111096
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H41N5O/c1-20(2)29-11-8-24(9-12-29)30-14-13-28(19-26(30)10-15-32)18-23-6-5-7-25(17-23)31-22(4)16-21(3)27-31/h5-7,16-17,20,24,26,32H,8-15,18-19H2,1-4H3
• InChIKey: XHQMJQJPYIPLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-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-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(3,5-dimethyl-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): -3.5408273
• LogD (pH = 7.4): -0.5256734
• Log P: 2.4083261
• 摩尔折射率: 134.2001 cm^3
• 极化性: 52.32706 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: 3.48
• LOG S: -2.88
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6