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

• ChemBase编号: 536316
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2c(C)cccc2)C(CN(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCCC1
• InChI: InChI=1S/C19H30N2O/c1-16-6-2-3-7-17(16)14-20-11-12-21(15-19(20)10-13-22)18-8-4-5-9-18/h2-3,6-7,18-19,22H,4-5,8-15H2,1H3
• InChIKey: QEVXMZGFQXUOEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 92.9331 cm^3
• 极化性: 36.434494 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
• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23691846
• LogD (pH = 7.4): 1.2499939
• Log P: 3.0595102

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -1.61