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

• ChemBase编号: 648402
• 分子式: C25H29F2N3O2
• 平均质量: 441.5134664
• 单一同位素质量: 441.22278362
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C25H29F2N3O2/c26-21-8-4-7-20(24(21)27)17-30-14-11-28-25(32)22(30)16-23(31)29-12-9-19(10-13-29)15-18-5-2-1-3-6-18/h1-8,19,22H,9-17H2,(H,28,32)
• InChIKey: RZHLJEWOISEAQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.906265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0735707
• LogD (pH = 7.4): 3.2044
• Log P: 3.206358
• 摩尔折射率: 119.3995 cm^3
• 极化性: 45.605537 Å^3
• 极化表面积: 52.65 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: 4.32
• LOG S: -3.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6