1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 359876
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(N2CC(C(=O)O)CCC2)CC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-20(23-19-7-3-2-6-18(19)22-15)14-24-11-8-17(9-12-24)25-10-4-5-16(13-25)21(26)27/h2-3,6-7,16-17H,4-5,8-14H2,1H3,(H,26,27)
• InChIKey: LAGIEMQQSQKBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxylic acid
• 别名: 1'-[(3-methylquinoxalin-2-yl)methyl]-1,4'-bipiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5826426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6122679
• LogD (pH = 7.4): -1.0373454
• Log P: -1.0269611
• 摩尔折射率: 103.7414 cm^3
• 极化性: 42.025875 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.6
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4