2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 544024
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)nc(ncc1CC)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C21H37N5O/c1-5-18-14-22-17(4)23-21(18)25-11-12-26(20(15-25)8-13-27)19-6-9-24(10-7-19)16(2)3/h14,16,19-20,27H,5-13,15H2,1-4H3
• InChIKey: KCXCBIFCDHHDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(5-ethyl-2-methylpyrimidin-4-yl)-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-ethyl-2-methyl-4-pyrimidinyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5843477
• LogD (pH = 7.4): 0.17134589
• Log P: 2.3671525
• 摩尔折射率: 113.2275 cm^3
• 极化性: 43.042793 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6