2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide

• ChemBase编号: 787797
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: N1(C(CC(=O)N(CCC)CCC)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CCC
• InChI: InChI=1S/C19H27ClFN3O2/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/h5-7,17H,3-4,8-13H2,1-2H3,(H,22,26)
• InChIKey: HUJMHAJNENENBH-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,N-dipropylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dipropylacetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N,N-dipropylacetamide

理论计算性质

JChem

• Acid pKa: 13.020645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6121676
• LogD (pH = 7.4): 2.7092109
• Log P: 2.7106035
• 摩尔折射率: 101.1465 cm^3
• 极化性: 39.058136 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8