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

• ChemBase编号: 363638
• 分子式: C26H39N5O
• 平均质量: 437.62076
• 单一同位素质量: 437.31546089
• SMILES: N1(C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C26H39N5O/c1-20(2)30-10-7-24(8-11-30)31-13-12-29(19-25(31)9-14-32)18-22-16-27-26(28-17-22)23-6-4-5-21(3)15-23/h4-6,15-17,20,24-25,32H,7-14,18-19H2,1-3H3
• InChIKey: ZNWGQQZGFNNSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-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-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5428073
• LogD (pH = 7.4): 0.43736333
• Log P: 2.8934546
• 摩尔折射率: 143.2138 cm^3
• 极化性: 51.978024 Å^3
• 极化表面积: 55.73 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: 3.04
• LOG S: -1.96
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6