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

• ChemBase编号: 346805
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H23F2N5O2/c1-28-17-8-3-2-7-16(17)27-19(28)12-26-20(30)11-18-22(31)25-9-10-29(18)13-14-5-4-6-15(23)21(14)24/h2-8,18H,9-13H2,1H3,(H,25,31)(H,26,30)
• InChIKey: YRWYCYOQDHHRHQ-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-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.270859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.357361
• LogD (pH = 7.4): 1.5713663
• Log P: 1.5744978
• 摩尔折射率: 110.863 cm^3
• 极化性: 43.28649 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6