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

• ChemBase编号: 636290
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C21H39N5O/c1-17(2)24-8-5-20(6-9-24)25-11-10-23(16-21(25)7-12-27)14-19-13-22-26(15-19)18(3)4/h13,15,17-18,20-21,27H,5-12,14,16H2,1-4H3
• InChIKey: ABBHBDOSNBVXDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -1.16

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.078228
• LogD (pH = 7.4): -1.2354069
• Log P: 1.1928191
• 摩尔折射率: 124.168 cm^3
• 极化性: 43.94676 Å^3
• 极化表面积: 47.77 Å^2