N-[2-(4-fluorophenyl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 730563
• 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)NCCc1ccc(F)cc1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O2S/c20-15-5-3-14(4-6-15)7-8-21-18(24)12-17-19(25)22-9-10-23(17)13-16-2-1-11-26-16/h1-6,11,17H,7-10,12-13H2,(H,21,24)(H,22,25)
• InChIKey: XGERFLWOOXRJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.866991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.013897
• LogD (pH = 7.4): 1.999195
• Log P: 2.050238
• 摩尔折射率: 99.1573 cm^3
• 极化性: 38.05938 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.49
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7