2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

• ChemBase编号: 540093
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: N1(C(CC(=O)N(CCn2c(ncc2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CCn1ccnc1C
• InChI: InChI=1S/C20H25ClFN5O2/c1-14-23-6-8-26(14)11-10-25(2)19(28)12-18-20(29)24-7-9-27(18)13-15-16(21)4-3-5-17(15)22/h3-6,8,18H,7,9-13H2,1-2H3,(H,24,29)
• InChIKey: QZWBYHUHJZIVLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.715504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13409126
• LogD (pH = 7.4): 0.73909396
• Log P: 0.9819345
• 摩尔折射率: 108.9825 cm^3
• 极化性: 41.744656 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7