3-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 682147
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cnc(N(C)C)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H35N5O2/c1-23(2)20-6-4-17(14-22-20)15-25-9-8-19(18(16-25)5-7-21(27)28)26-12-10-24(3)11-13-26/h4,6,14,18-19H,5,7-13,15-16H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: NJJRXQQDLOGURO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8064551
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.547174
• LogD (pH = 7.4): -1.8333684
• Log P: -1.5711662
• 摩尔折射率: 113.9709 cm^3
• 极化性: 43.662968 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.45
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7