1-(3,5-dimethylphenyl)-4-(piperidin-4-yl)piperazin-2-one

• ChemBase编号: 752965
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: N1(C(=O)CN(CC1)C1CCNCC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C1CCNCC1
• InChI: InChI=1S/C17H25N3O/c1-13-9-14(2)11-16(10-13)20-8-7-19(12-17(20)21)15-3-5-18-6-4-15/h9-11,15,18H,3-8,12H2,1-2H3
• InChIKey: NCDNKGPBWVFCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(piperidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(piperidin-4-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-piperidin-4-ylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.53384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9475561
• LogD (pH = 7.4): -1.2262064
• Log P: 1.4655968
• 摩尔折射率: 85.7357 cm^3
• 极化性: 33.22864 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.15
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2