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

• ChemBase编号: 465795
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cnccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccnc1
• InChI: InChI=1S/C20H26FN3O2/c1-26-19-5-4-17(20(21)11-19)14-24-9-8-23(15-18(24)6-10-25)13-16-3-2-7-22-12-16/h2-5,7,11-12,18,25H,6,8-10,13-15H2,1H3
• InChIKey: PVCJXCIEFJBAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(3-pyridinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3402749
• LogD (pH = 7.4): 1.3110149
• Log P: 1.6832184
• 摩尔折射率: 100.614 cm^3
• 极化性: 38.86336 Å^3
• 极化表面积: 48.83 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: 2.48
• LOG S: -0.31
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6