2-[1-cyclopentyl-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 446186
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1n[nH]cc1
• InChI: InChI=1S/C15H26N4O/c20-10-6-15-12-18(11-13-5-7-16-17-13)8-9-19(15)14-3-1-2-4-14/h5,7,14-15,20H,1-4,6,8-12H2,(H,16,17)
• InChIKey: SYOVIELTPPILJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclopentyl-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.182953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2607656
• LogD (pH = 7.4): -0.65953416
• Log P: 0.9317447
• 摩尔折射率: 81.0571 cm^3
• 极化性: 31.446386 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -0.56
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5