2-{1-cyclopentyl-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 761132
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H29FN2O2/c1-24-19-12-15(6-7-18(19)20)13-21-9-10-22(16-4-2-3-5-16)17(14-21)8-11-23/h6-7,12,16-17,23H,2-5,8-11,13-14H2,1H3
• InChIKey: JGCMMOXIXCMVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(4-fluoro-3-methoxybenzyl)-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): -0.7549906
• LogD (pH = 7.4): 0.739308
• Log P: 2.5311196
• 摩尔折射率: 94.5715 cm^3
• 极化性: 36.808952 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: 3.38
• LOG S: -1.09
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5