1-(4-methylphenyl)-4-[4-(morpholin-4-yl)pentanoyl]piperazin-2-one

• ChemBase编号: 437215
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN(C(=O)CCC(N2CCOCC2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCC(N1CCOCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-16-3-6-18(7-4-16)23-10-9-22(15-20(23)25)19(24)8-5-17(2)21-11-13-26-14-12-21/h3-4,6-7,17H,5,8-15H2,1-2H3
• InChIKey: KAVARBKOPROIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306025
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.809614
• LogD (pH = 7.4): 0.8143271
• Log P: 1.1505585
• 摩尔折射率: 101.186 cm^3
• 极化性: 39.202435 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.88
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5