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

• ChemBase编号: 720128
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CCCC1
• InChI: InChI=1S/C19H29FN2O2/c1-24-18-7-6-15(19(20)12-18)13-21-9-10-22(14-17(21)8-11-23)16-4-2-3-5-16/h6-7,12,16-17,23H,2-5,8-11,13-14H2,1H3
• InChIKey: LRBPAQBGPXZEQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclopentyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclopentyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclopentyl-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63373893
• LogD (pH = 7.4): 0.99070984
• Log P: 2.5311196
• 摩尔折射率: 94.5715 cm^3
• 极化性: 36.808422 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: 3.52
• LOG S: -1.35
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5