2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 760524
• 分子式: C23H25F2N5O2
• 平均质量: 441.4737064
• 单一同位素质量: 441.19763151
• SMILES: n1c([nH]c2c1cccc2C)CCNC(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C23H25F2N5O2/c1-14-4-2-7-17-22(14)29-19(28-17)8-9-26-20(31)12-18-23(32)27-10-11-30(18)13-15-5-3-6-16(24)21(15)25/h2-7,18H,8-13H2,1H3,(H,26,31)(H,27,32)(H,28,29)
• InChIKey: IAARWCWOOXCMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.096926
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4430897
• LogD (pH = 7.4): 2.085078
• Log P: 2.101256
• 摩尔折射率: 115.7069 cm^3
• 极化性: 45.12386 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -3.45
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7