2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 323940
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)C1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-8-17(9-7-16)14-20-11-12-21(15-19(20)10-13-22)18-4-2-3-5-18/h6-9,18-19,22H,2-5,10-15H2,1H3
• InChIKey: OSTFSPBQJYYILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclopentyl-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclopentyl-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22196057
• LogD (pH = 7.4): 1.2835385
• Log P: 3.0595102
• 摩尔折射率: 92.9331 cm^3
• 极化性: 36.434227 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -1.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5