1-methyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 407863
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(N(CCN(C1)Cc1c2c(nccc2)ccc1C)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H21N3O2/c1-12-5-6-15-13(4-3-7-18-15)14(12)10-20-9-8-19(2)16(11-20)17(21)22/h3-7,16H,8-11H2,1-2H3,(H,21,22)
• InChIKey: LDLKYELMDLPSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(6-methylquinolin-5-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8094192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6163596
• LogD (pH = 7.4): -0.6114737
• Log P: -0.60773104
• 摩尔折射率: 85.4432 cm^3
• 极化性: 34.438324 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.32
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3