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

• ChemBase编号: 854109
• 分子式: C18H21ClFN5O2
• 平均质量: 393.8430432
• 单一同位素质量: 393.13678084
• SMILES: N1(C(CC(=O)N(Cc2ncc[nH]2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)Cc1[nH]ccn1
• InChI: InChI=1S/C18H21ClFN5O2/c1-24(11-16-21-5-6-22-16)17(26)9-15-18(27)23-7-8-25(15)10-12-13(19)3-2-4-14(12)20/h2-6,15H,7-11H2,1H3,(H,21,22)(H,23,27)
• InChIKey: LIRNLARSDMIKRX-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-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.354906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10502764
• LogD (pH = 7.4): 0.6048767
• Log P: 0.6311124
• 摩尔折射率: 99.4957 cm^3
• 极化性: 38.16076 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.34
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6