N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 828357
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)8-11-26-12-10-24-22(28)20(26)13-21(27)25(3)15-18-6-4-5-17-14-23-9-7-19(17)18/h4-7,9,14,16,20H,8,10-13,15H2,1-3H3,(H,24,28)
• InChIKey: UXVUSRVNVOJZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.280988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48338148
• LogD (pH = 7.4): 1.2481347
• Log P: 1.5879186
• 摩尔折射率: 110.2956 cm^3
• 极化性: 44.099274 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: 3.01
• LOG S: -1.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6