3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 319871
• 分子式: C16H27N5O4S
• 平均质量: 385.48168
• 单一同位素质量: 385.17837537
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1c[nH]nc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C16H27N5O4S/c1-19-6-8-20(9-7-19)15-4-5-21(12-13(15)2-3-16(22)23)26(24,25)14-10-17-18-11-14/h10-11,13,15H,2-9,12H2,1H3,(H,17,18)(H,22,23)/t13-,15+/m1/s1
• InChIKey: UEXSFNNBFPGSAP-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1H-pyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.6742277
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4790854
• LogD (pH = 7.4): -3.5189888
• Log P: -3.4780939
• 摩尔折射率: 98.4817 cm^3
• 极化性: 38.564243 Å^3
• 极化表面积: 109.84 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: 7
• 质子供体: 2
• Log P: -0.49
• LOG S: -3.66
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 5