3-methyl-1-(2-methylpropyl)-4-[3-(morpholin-4-yl)benzoyl]piperazin-2-one

• ChemBase编号: 790637
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc(c1)N1CCOCC1)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)14-22-7-8-23(16(3)19(22)24)20(25)17-5-4-6-18(13-17)21-9-11-26-12-10-21/h4-6,13,15-16H,7-12,14H2,1-3H3
• InChIKey: HXFSFSPUIJIVQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9207147
• LogD (pH = 7.4): 1.9207169
• Log P: 1.920717
• 摩尔折射率: 102.4022 cm^3
• 极化性: 38.693253 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4