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

• ChemBase编号: 683687
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H22N4O2/c1-21-9-8-20-18(24)16(21)10-17(23)22(2)12-14-5-3-4-13-11-19-7-6-15(13)14/h3-7,11,16H,8-10,12H2,1-2H3,(H,20,24)
• InChIKey: LQUJIJWZJIIRQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2125963
• LogD (pH = 7.4): -0.08148574
• Log P: -0.02299942
• 摩尔折射率: 91.8734 cm^3
• 极化性: 36.723133 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4