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

• ChemBase编号: 826593
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccncc1
• InChI: InChI=1S/C19H23F2N3O/c20-18-2-1-16(11-19(18)21)13-24-9-8-23(14-17(24)5-10-25)12-15-3-6-22-7-4-15/h1-4,6-7,11,17,25H,5,8-10,12-14H2
• InChIKey: LZDLRGMVGONYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(4-pyridinylmethyl)-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): -0.15009926
• LogD (pH = 7.4): 1.5429964
• Log P: 1.9835916
• 摩尔折射率: 94.3672 cm^3
• 极化性: 36.015575 Å^3
• 极化表面积: 39.6 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: 2.5
• LOG S: -1.07
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6