N-[2-(4-chlorophenyl)ethyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 624640
• 分子式: C21H22ClF2N3O2
• 平均质量: 421.8680864
• 单一同位素质量: 421.13686108
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(Cl)cc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClF2N3O2/c22-16-6-4-14(5-7-16)8-9-25-19(28)12-18-21(29)26-10-11-27(18)13-15-2-1-3-17(23)20(15)24/h1-7,18H,8-13H2,(H,25,28)(H,26,29)
• InChIKey: OBGZZRRBYMORTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.721873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7606993
• LogD (pH = 7.4): 2.882301
• Log P: 2.884103
• 摩尔折射率: 107.2886 cm^3
• 极化性: 40.97975 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7