2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 387637
• 分子式: C25H37N5O2
• 平均质量: 439.59358
• 单一同位素质量: 439.29472545
• SMILES: N1(C(CN(CC1)Cc1ccc(Oc2ncccn2)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C25H37N5O2/c1-20(2)29-13-8-22(9-14-29)30-16-15-28(19-23(30)10-17-31)18-21-4-6-24(7-5-21)32-25-26-11-3-12-27-25/h3-7,11-12,20,22-23,31H,8-10,13-19H2,1-2H3
• InChIKey: VEKIIDFLXAIXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[4-(2-pyrimidinyloxy)benzyl]-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): -3.3597052
• LogD (pH = 7.4): -0.39947432
• Log P: 2.247139
• 摩尔折射率: 128.9483 cm^3
• 极化性: 50.240704 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.35
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7