3-[(3R,4S)-1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 503034
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(C(=O)CCn2ncc(c2)C)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)CCn1ncc(c1)C
• InChI: InChI=1S/C20H33N5O3/c1-16-13-21-25(14-16)8-6-19(26)24-7-5-18(17(15-24)3-4-20(27)28)23-11-9-22(2)10-12-23/h13-14,17-18H,3-12,15H2,1-2H3,(H,27,28)/t17-,18+/m1/s1
• InChIKey: TVPYOVULQLTECY-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.024279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5471227
• LogD (pH = 7.4): -2.5477152
• Log P: -2.5392287
• 摩尔折射率: 119.1872 cm^3
• 极化性: 41.705387 Å^3
• 极化表面积: 81.91 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: -0.1
• LOG S: -3.28
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 7