N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 429031
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1nccn1C)C
• InChI: InChI=1S/C19H33N5O2/c1-14(2)6-9-23-11-8-21-19(26)16(23)12-18(25)24(15(3)4)13-17-20-7-10-22(17)5/h7,10,14-16H,6,8-9,11-13H2,1-5H3,(H,21,26)
• InChIKey: LBKYSVMQJLVVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-isopropyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.343947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4921033
• LogD (pH = 7.4): 0.48971245
• Log P: 0.76786983
• 摩尔折射率: 102.3482 cm^3
• 极化性: 39.7473 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6