1-methyl-4-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 650601
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CC(N(CC1)C)C(=O)O)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCN(C(C1)C(=O)O)C)N1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-15-3-4-16-12-17(13-24-6-5-23(2)19(14-24)21(26)27)20(22-18(16)11-15)25-7-9-28-10-8-25/h3-4,11-12,19H,5-10,13-14H2,1-2H3,(H,26,27)
• InChIKey: GSUWOYOCGIPFOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5875085
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19341432
• LogD (pH = 7.4): -0.13893212
• Log P: -0.12856548
• 摩尔折射率: 109.2598 cm^3
• 极化性: 42.888348 Å^3
• 极化表面积: 69.14 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: -0.42
• LOG S: -3.71
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4