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

• ChemBase编号: 433989
• 分子式: C24H31F2N3O
• 平均质量: 415.5192464
• 单一同位素质量: 415.24351907
• SMILES: N1(CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H31F2N3O/c25-23-7-6-19(16-24(23)26)17-28-13-14-29(18-22(28)10-15-30)21-8-11-27(12-9-21)20-4-2-1-3-5-20/h1-7,16,21-22,30H,8-15,17-18H2
• InChIKey: LOGUSFOQXAHZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(1-phenyl-4-piperidinyl)-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): 0.34099427
• LogD (pH = 7.4): 2.0472355
• Log P: 3.3947172
• 摩尔折射率: 117.8611 cm^3
• 极化性: 44.677715 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -3.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6