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

• ChemBase编号: 351126
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: N1(C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H39N5O/c1-16(2)21-13-18(22-23-21)14-24-10-11-26(20(15-24)7-12-27)19-5-8-25(9-6-19)17(3)4/h13,16-17,19-20,27H,5-12,14-15H2,1-4H3,(H,22,23)
• InChIKey: RIRBRBDEYCMZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.17685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2937555
• LogD (pH = 7.4): -0.77057695
• Log P: 1.4642885
• 摩尔折射率: 113.4077 cm^3
• 极化性: 43.94879 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -1.51
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5