N-(isoquinolin-5-ylmethyl)-N-methyl-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 742188
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc2c1ccnc2)C)Cc1cccnc1
• InChI: InChI=1S/C23H25N5O2/c1-27(16-19-6-2-5-18-14-25-9-7-20(18)19)22(29)12-21-23(30)26-10-11-28(21)15-17-4-3-8-24-13-17/h2-9,13-14,21H,10-12,15-16H2,1H3,(H,26,30)
• InChIKey: IQHRCLRQVSHGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.889203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23801328
• LogD (pH = 7.4): 0.4655668
• Log P: 0.48380128
• 摩尔折射率: 114.3291 cm^3
• 极化性: 45.420193 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6