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

• ChemBase编号: 473997
• 分子式: C19H25F2N3O3
• 平均质量: 381.4169064
• 单一同位素质量: 381.18639812
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C19H25F2N3O3/c1-27-14-5-8-23(9-6-14)17(25)11-16-19(26)22-7-10-24(16)12-13-3-2-4-15(20)18(13)21/h2-4,14,16H,5-12H2,1H3,(H,22,26)
• InChIKey: QYOWTZLDPOWREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.763391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31899753
• LogD (pH = 7.4): 0.4498259
• Log P: 0.45178622
• 摩尔折射率: 96.4884 cm^3
• 极化性: 36.88889 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.87
• LOG S: -1.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4