N-{1-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide

• ChemBase编号: 369807
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C20H29N3O4/c1-13(2)18(21-14(3)24)19(26)22-11-17(25)23(20(4,5)12-22)15-7-9-16(27-6)10-8-15/h7-10,13,18H,11-12H2,1-6H3,(H,21,24)
• InChIKey: XFSFTYXWGZXRDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}acetamide
• 别名: N-(1-{[4-(4-methoxyphenyl)-3,3-dimethyl-5-oxo-1-piperazinyl]carbonyl}-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.661181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9123467
• LogD (pH = 7.4): 0.9123447
• Log P: 0.9123468
• 摩尔折射率: 101.5813 cm^3
• 极化性: 39.693813 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.63
• LOG S: -2.11
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3