N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 715395
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: n1c(c(sc1CNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O)C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H23FN4O2S/c1-12-13(2)27-18(23-12)10-22-17(25)9-16-19(26)21-6-7-24(16)11-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: HRMKSAGTDNCLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.741276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9048191
• LogD (pH = 7.4): 1.3479326
• Log P: 1.3578855
• 摩尔折射率: 101.6956 cm^3
• 极化性: 38.890602 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.48
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6