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

• ChemBase编号: 823958
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CN(Cc2cc(OC3CCCC3)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H39N3O2/c1-25-12-9-21(10-13-25)27-15-14-26(19-22(27)11-16-28)18-20-5-4-8-24(17-20)29-23-6-2-3-7-23/h4-5,8,17,21-23,28H,2-3,6-7,9-16,18-19H2,1H3
• InChIKey: VAZQPDLTSKOCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(cyclopentyloxy)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(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): -2.9930663
• LogD (pH = 7.4): 0.15831082
• Log P: 2.4152236
• 摩尔折射率: 119.8062 cm^3
• 极化性: 47.17738 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: -1.33
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7