4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

• ChemBase编号: 551137
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: N1(C(C(=O)NCC1)Cc1nc[nH]c1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H19FN6O2/c19-11-1-2-13-14(7-11)24-16(23-13)3-4-17(26)25-6-5-21-18(27)15(25)8-12-9-20-10-22-12/h1-2,7,9-10,15H,3-6,8H2,(H,20,22)(H,21,27)(H,23,24)
• InChIKey: JAMAFAYOUIQTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• IUPAC传统名: 4-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one
• 别名: 4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-3-(1H-imidazol-4-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 11.8676815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1692379
• LogD (pH = 7.4): -0.204154
• Log P: -0.14982124
• 摩尔折射率: 94.4589 cm^3
• 极化性: 37.17439 Å^3
• 极化表面积: 106.77 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: 4
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 5