1-[(4-methylphenyl)methyl]-4-[3-(morpholin-4-yl)butanoyl]piperazin-2-one

• ChemBase编号: 346257
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC(N2CCOCC2)C)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC(N1CCOCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-16-3-5-18(6-4-16)14-22-7-8-23(15-20(22)25)19(24)13-17(2)21-9-11-26-12-10-21/h3-6,17H,7-15H2,1-2H3
• InChIKey: MELSQSXZJQKBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-[3-(morpholin-4-yl)butanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-[3-(morpholin-4-yl)butanoyl]piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[3-(4-morpholinyl)butanoyl]-2-piperazinone

理论计算性质

JChem

• Log P: 0.92841196
• 摩尔折射率: 101.266 cm^3
• 极化性: 39.21244 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.416927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9987688
• LogD (pH = 7.4): 0.6103283

Provided by Chembridge

• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0