2-(1-cyclopentyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 412292
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C22H32N4O/c1-18-7-8-22(26-11-4-10-23-26)19(15-18)16-24-12-13-25(20-5-2-3-6-20)21(17-24)9-14-27/h4,7-8,10-11,15,20-21,27H,2-3,5-6,9,12-14,16-17H2,1H3
• InChIKey: VJZFBJABFOELGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20754638
• LogD (pH = 7.4): 1.1722432
• Log P: 3.1453288
• 摩尔折射率: 111.2948 cm^3
• 极化性: 43.505356 Å^3
• 极化表面积: 44.53 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: 3.93
• LOG S: -2.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6