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

• ChemBase编号: 502820
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)c2cnc(N(C)C)cc2)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)C(=O)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H33N5O3/c1-23(2)19-6-4-16(14-22-19)21(29)26-9-8-18(17(15-26)5-7-20(27)28)25-12-10-24(3)11-13-25/h4,6,14,17-18H,5,7-13,15H2,1-3H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: HOSNBPUBZLFAAA-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.733753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1493163
• LogD (pH = 7.4): -2.064562
• Log P: -2.0588133
• 摩尔折射率: 114.3 cm^3
• 极化性: 43.151646 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.2
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6