1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 565150
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC2NCCOC2)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)CC1COCCN1
• InChI: InChI=1S/C19H27N3O3/c1-14-7-15(2)9-16(8-14)11-21-4-5-22(12-19(21)24)18(23)10-17-13-25-6-3-20-17/h7-9,17,20H,3-6,10-13H2,1-2H3
• InChIKey: CRUKJQLRPHXRIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(morpholin-3-yl)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(3-morpholinylacetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.586643
• LogD (pH = 7.4): 0.1298691
• Log P: 0.7019775
• 摩尔折射率: 96.2639 cm^3
• 极化性: 37.297134 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4