2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 652261
• 分子式: C20H24F2N4O2S
• 平均质量: 422.4919664
• 单一同位素质量: 422.15880347
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1c(ncs1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCCc1scnc1C
• InChI: InChI=1S/C20H24F2N4O2S/c1-13-17(29-12-25-13)6-3-7-23-18(27)10-16-20(28)24-8-9-26(16)11-14-4-2-5-15(21)19(14)22/h2,4-5,12,16H,3,6-11H2,1H3,(H,23,27)(H,24,28)
• InChIKey: BVVCAWPZTMATGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.658723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5234883
• LogD (pH = 7.4): 1.6454214
• Log P: 1.6472294
• 摩尔折射率: 106.8228 cm^3
• 极化性: 40.54035 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.87
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8