1-[(4-methoxyphenyl)methyl]-4-[2-(morpholin-4-yl)propanoyl]piperazin-2-one

• ChemBase编号: 575474
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)C(N2CCOCC2)C)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C19H27N3O4/c1-15(20-9-11-26-12-10-20)19(24)22-8-7-21(18(23)14-22)13-16-3-5-17(25-2)6-4-16/h3-6,15H,7-14H2,1-2H3
• InChIKey: NNLRECSDROMVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-[2-(morpholin-4-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-[2-(morpholin-4-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-[2-(4-morpholinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414764
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12606019
• LogD (pH = 7.4): 0.1671222
• Log P: 0.17249581
• 摩尔折射率: 98.0637 cm^3
• 极化性: 38.14301 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5