N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 440564
• 分子式: C21H29F2N3O2
• 平均质量: 393.4706664
• 单一同位素质量: 393.22278362
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCC1CCCC1
• InChI: InChI=1S/C21H29F2N3O2/c22-17-9-3-8-16(20(17)23)14-26-12-11-25-21(28)18(26)13-19(27)24-10-4-7-15-5-1-2-6-15/h3,8-9,15,18H,1-2,4-7,10-14H2,(H,24,27)(H,25,28)
• InChIKey: LEOOBHXUEJMJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-cyclopentylpropyl)-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.765929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6244185
• LogD (pH = 7.4): 2.7460206
• Log P: 2.7478223
• 摩尔折射率: 103.5392 cm^3
• 极化性: 39.807224 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 4.26
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8