2-(4-{[3-(cyclopentyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 459790
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(Cc2cc(OC3CCCC3)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-20-10-11-21(15-17(20)9-12-22)14-16-5-4-8-19(13-16)23-18-6-2-3-7-18/h4-5,8,13,17-18,22H,2-3,6-7,9-12,14-15H2,1H3
• InChIKey: TWLPHMHWFYFLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[3-(cyclopentyloxy)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3953328
• LogD (pH = 7.4): 1.3713267
• Log P: 2.3884175
• 摩尔折射率: 94.3551 cm^3
• 极化性: 37.16466 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -1.29
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6