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

• ChemBase编号: 366982
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(C2CCN(CC2)c2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H34FN3O2/c1-31-24-8-7-20(25(26)17-24)18-28-14-15-29(19-23(28)11-16-30)22-9-12-27(13-10-22)21-5-3-2-4-6-21/h2-8,17,22-23,30H,9-16,18-19H2,1H3
• InChIKey: IVCAATFGESQDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1-phenylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(1-phenyl-4-piperidinyl)-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): 0.0858076
• LogD (pH = 7.4): 1.811953
• Log P: 3.094344
• 摩尔折射率: 124.1079 cm^3
• 极化性: 47.54034 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -2.92
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6