4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 515087
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C24H27F2N3O3/c25-19-8-4-5-17(22(19)26)16-29-14-11-27-23(31)20(29)15-21(30)28-12-9-24(32,10-13-28)18-6-2-1-3-7-18/h1-8,20,32H,9-16H2,(H,27,31)
• InChIKey: DQCADZNUUJDHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-[2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-[2-(4-hydroxy-4-phenyl-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.7531805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3241132
• LogD (pH = 7.4): 1.4549416
• Log P: 1.4569016
• 摩尔折射率: 116.2394 cm^3
• 极化性: 44.494686 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5