N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 431518
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1ccncc1C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)6-9-23-10-8-21-19(25)17(23)11-18(24)22(4)13-16-5-7-20-12-15(16)3/h5,7,12,14,17H,6,8-11,13H2,1-4H3,(H,21,25)
• InChIKey: XUPBRAOEHSSSMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.240539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1191552
• LogD (pH = 7.4): 0.76587266
• Log P: 1.1118634
• 摩尔折射率: 98.8866 cm^3
• 极化性: 38.34656 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6