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

• ChemBase编号: 389975
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CN(Cc2c(OC3CCCC3)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C24H39N3O2/c1-25-13-10-21(11-14-25)27-16-15-26(19-22(27)12-17-28)18-20-6-2-5-9-24(20)29-23-7-3-4-8-23/h2,5-6,9,21-23,28H,3-4,7-8,10-19H2,1H3
• InChIKey: RCJLLVXMVQAGBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8224053
• LogD (pH = 7.4): 0.2887419
• Log P: 2.4152236
• 摩尔折射率: 119.8062 cm^3
• 极化性: 47.177593 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -1.68
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7