2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 464897
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCc1ccc(s1)C
• InChI: InChI=1S/C19H22FN3O2S/c1-13-2-7-16(26-13)11-22-18(24)10-17-19(25)21-8-9-23(17)12-14-3-5-15(20)6-4-14/h2-7,17H,8-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: POSXMSCYBHGRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.34671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9081857
• LogD (pH = 7.4): 2.3957827
• Log P: 2.4074373
• 摩尔折射率: 99.4586 cm^3
• 极化性: 37.97989 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: 3.11
• LOG S: -2.57
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6