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

• ChemBase编号: 724468
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H37N5O/c1-20(2)27-12-7-22(8-13-27)28-15-14-26(19-24(28)9-16-30)18-21-5-3-6-23(17-21)29-11-4-10-25-29/h3-6,10-11,17,20,22,24,30H,7-9,12-16,18-19H2,1-2H3
• InChIKey: XTLWVZOVNBAYFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.799114 Å^3
• 极化表面积: 47.77 Å^2
• 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): -3.8669035
• LogD (pH = 7.4): -0.852696
• Log P: 2.0773945
• 摩尔折射率: 124.4589 cm^3

Provided by Chembridge

• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.95
• LOG S: -1.39