3-[(3R,4S)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 416344
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1C[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)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H29N5O3/c1-23-10-12-24(13-11-23)18-7-9-26(14-16(18)5-6-20(27)28)21(29)17-15-25-8-3-2-4-19(25)22-17/h2-4,8,15-16,18H,5-7,9-14H2,1H3,(H,27,28)/t16-,18+/m1/s1
• InChIKey: FTAOCSBPWIHPJG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.023942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.375515
• LogD (pH = 7.4): -2.3774793
• Log P: -2.3671608
• 摩尔折射率: 111.2212 cm^3
• 极化性: 42.1971 Å^3
• 极化表面积: 81.39 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.94
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5