2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 349472
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: N1(C(CN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C21H29ClN2O2/c22-18-5-6-21-17(12-18)11-16(15-26-21)13-23-8-9-24(19-3-1-2-4-19)20(14-23)7-10-25/h5-6,11-12,19-20,25H,1-4,7-10,13-15H2
• InChIKey: IJYVOONOXRMBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-cyclopentylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(6-chloro-2H-chromen-3-yl)methyl]-1-cyclopentyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22862804
• LogD (pH = 7.4): 1.2246969
• Log P: 3.0835452
• 摩尔折射率: 107.2739 cm^3
• 极化性: 41.80195 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.69
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5