2-{1-cyclopentyl-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 358104
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C(CN(Cc2cc(ccc2)C)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H30N2O/c1-16-5-4-6-17(13-16)14-20-10-11-21(18-7-2-3-8-18)19(15-20)9-12-22/h4-6,13,18-19,22H,2-3,7-12,14-15H2,1H3
• InChIKey: QPKBMNPGEHFUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27102774
• LogD (pH = 7.4): 1.1538455
• Log P: 3.0595102
• 摩尔折射率: 92.9331 cm^3
• 极化性: 36.434265 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: 3.88
• LOG S: -1.33
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5