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

• ChemBase编号: 718326
• 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(c(cc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)CC1NCCOC1
• InChI: InChI=1S/C19H27N3O3/c1-14-3-4-16(9-15(14)2)11-21-6-7-22(12-19(21)24)18(23)10-17-13-25-8-5-20-17/h3-4,9,17,20H,5-8,10-13H2,1-2H3
• InChIKey: KGYOZNIBGMFANI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416925
• 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: 37.29701 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