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

• ChemBase编号: 756975
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCc2ncccc2)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)CCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-23-12-14-24(15-13-23)19-9-11-25(16-17(19)5-8-21(27)28)20(26)7-6-18-4-2-3-10-22-18/h2-4,10,17,19H,5-9,11-16H2,1H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: RNDLHYDQMFQTHL-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.92802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5107691
• LogD (pH = 7.4): -2.4657152
• Log P: -2.4592829
• 摩尔折射率: 107.7865 cm^3
• 极化性: 42.215946 Å^3
• 极化表面积: 76.98 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: -0.09
• LOG S: -1.97
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7