2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,3-dihydro-1H-inden-2-yl)acetamide

• ChemBase编号: 316585
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23ClFN3O2/c23-19-11-17(24)6-5-16(19)13-27-8-7-25-22(29)20(27)12-21(28)26-18-9-14-3-1-2-4-15(14)10-18/h1-6,11,18,20H,7-10,12-13H2,(H,25,29)(H,26,28)
• InChIKey: PXDODNXFECSRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,3-dihydro-1H-inden-2-yl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.832036
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7232172
• LogD (pH = 7.4): 2.839349
• Log P: 2.8410566
• 摩尔折射率: 110.052 cm^3
• 极化性: 42.37785 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.74
• LOG S: -3.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5