2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 497908
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: N1(C(CC(=O)N(CC#C)CC=C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CC#C
• InChI: InChI=1S/C19H21ClFN3O2/c1-3-9-23(10-4-2)18(25)12-17-19(26)22-8-11-24(17)13-14-15(20)6-5-7-16(14)21/h1,4-7,17H,2,8-13H2,(H,22,26)
• InChIKey: NEFJVRMKRAYOCF-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-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.829348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8073936
• LogD (pH = 7.4): 1.9097943
• Log P: 1.9112757
• 摩尔折射率: 99.3442 cm^3
• 极化性: 37.72527 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.52
• LOG S: -1.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8