1-[(4-fluorophenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 764199
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CN(C(=O)CCn2c(ncc2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C18H21FN4O2/c1-14-20-7-9-21(14)8-6-17(24)23-11-10-22(18(25)13-23)12-15-2-4-16(19)5-3-15/h2-5,7,9H,6,8,10-13H2,1H3
• InChIKey: GEEKMFXYWBRISZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[3-(2-methylimidazol-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.416927
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6415049
• LogD (pH = 7.4): 0.12725076
• Log P: 0.3709651
• 摩尔折射率: 91.31 cm^3
• 极化性: 34.627953 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5