4-(isoquinolin-1-yl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 743855
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(c2c3c(ccn2)cccc3)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1nccc2c1cccc2
• InChI: InChI=1S/C15H17N3O2/c1-17-8-9-18(10-13(17)15(19)20)14-12-5-3-2-4-11(12)6-7-16-14/h2-7,13H,8-10H2,1H3,(H,19,20)
• InChIKey: JOPMQDMGZVZCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(isoquinolin-1-yl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(isoquinolin-1-yl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-isoquinolin-1-yl-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5864555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.212771
• LogD (pH = 7.4): -0.7620992
• Log P: -0.76298714
• 摩尔折射率: 76.9734 cm^3
• 极化性: 30.429947 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.61
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2