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

• ChemBase编号: 791690
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1cccc(c1F)F)NCC1CC1
• InChI: InChI=1S/C17H21F2N3O2/c18-13-3-1-2-12(16(13)19)10-22-7-6-20-17(24)14(22)8-15(23)21-9-11-4-5-11/h1-3,11,14H,4-10H2,(H,20,24)(H,21,23)
• InChIKey: SCDMZGKUVMKVLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92409766
• LogD (pH = 7.4): 1.0456997
• Log P: 1.0475013
• 摩尔折射率: 85.0582 cm^3
• 极化性: 32.495903 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: 0.23
• LOG S: -3.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6