3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 554277
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)nc2c(c(c1)C)cccc2
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-17-15-22(24-20-6-4-3-5-19(17)20)27-10-9-21(18(16-27)7-8-23(28)29)26-13-11-25(2)12-14-26/h3-6,15,18,21H,7-14,16H2,1-2H3,(H,28,29)/t18-,21+/m1/s1
• InChIKey: XGJZKNQFSPNNAC-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(4-methylquinolin-2-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9812438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37703294
• LogD (pH = 7.4): 0.49683118
• Log P: 0.4975575
• 摩尔折射率: 116.5476 cm^3
• 极化性: 45.897923 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: 0.9
• LOG S: -4.93
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5