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

• ChemBase编号: 321395
• 分子式: C24H36ClN5O
• 平均质量: 446.02854
• 单一同位素质量: 445.26083848
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H36ClN5O/c1-18(2)29-10-7-22(8-11-29)30-13-12-28(17-23(30)9-14-31)16-20-15-26-27-24(20)19-3-5-21(25)6-4-19/h3-6,15,18,22-23,31H,7-14,16-17H2,1-2H3,(H,26,27)
• InChIKey: PGRHEVVSCBBTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.458199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8994095
• LogD (pH = 7.4): 0.10221447
• Log P: 2.9328804
• 摩尔折射率: 129.3536 cm^3
• 极化性: 51.323067 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: 3.55
• LOG S: -2.23
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6