3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 560129
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(c2c3c(ncc2)ccc(c3)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C23H32N4O2/c1-17-3-5-20-19(15-17)22(7-9-24-20)27-10-8-21(18(16-27)4-6-23(28)29)26-13-11-25(2)12-14-26/h3,5,7,9,15,18,21H,4,6,8,10-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1
• InChIKey: GMRILFWPHABATA-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(6-methylquinolin-4-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.046226
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3489623
• LogD (pH = 7.4): -0.3757098
• Log P: 0.0905487
• 摩尔折射率: 116.2341 cm^3
• 极化性: 45.897194 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.85
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5