N-benzyl-N-(cyclobutylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 693999
• 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)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCC1)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C25H29F2N3O2/c26-21-11-5-10-20(24(21)27)17-29-13-12-28-25(32)22(29)14-23(31)30(16-19-8-4-9-19)15-18-6-2-1-3-7-18/h1-3,5-7,10-11,19,22H,4,8-9,12-17H2,(H,28,32)
• InChIKey: XGODXFAODGTRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.067182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3034382
• LogD (pH = 7.4): 3.4381952
• Log P: 3.4402192
• 摩尔折射率: 119.1685 cm^3
• 极化性: 45.677082 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -2.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8