2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 469423
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: C1(NC(=O)CC2N(Cc3cc(c(cc3)Cl)F)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C22H23ClFN3O2/c23-17-7-6-15(12-18(17)24)14-27-11-10-25-21(29)19(27)13-20(28)26-22(8-9-22)16-4-2-1-3-5-16/h1-7,12,19H,8-11,13-14H2,(H,25,29)(H,26,28)
• InChIKey: ULJUBONGGKNPOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.471976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7308092
• LogD (pH = 7.4): 2.8404717
• Log P: 2.8420732
• 摩尔折射率: 109.418 cm^3
• 极化性: 42.396427 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.02
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6