N-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide

• ChemBase编号: 732056
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O3/c1-4-5-6-17-20(26)22(3)13-14-23(17)18(24)11-12-21-19(25)16-9-7-15(2)8-10-16/h7-10,17H,4-6,11-14H2,1-3H3,(H,21,25)
• InChIKey: BIIPGEZCINXPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
• IUPAC传统名: N-[3-(2-butyl-4-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
• 别名: N-[3-(2-butyl-4-methyl-3-oxo-1-piperazinyl)-3-oxopropyl]-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8436807
• LogD (pH = 7.4): 1.843681
• Log P: 1.843681
• 摩尔折射率: 101.425 cm^3
• 极化性: 38.722176 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7