4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 667329
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H25N3O2/c1-14-2-5-16(6-3-14)22-9-8-20(13-19(22)24)18(23)12-21-11-15-4-7-17(21)10-15/h2-3,5-6,15,17H,4,7-13H2,1H3/t15-,17+/m1/s1
• InChIKey: JVAIFLDYGJMPTJ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304459
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0132653
• LogD (pH = 7.4): 0.70880044
• Log P: 1.2283832
• 摩尔折射率: 92.7905 cm^3
• 极化性: 35.936005 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.45
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3