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

• ChemBase编号: 387367
• 分子式: C18H28N4O4S
• 平均质量: 396.50432
• 单一同位素质量: 396.1831264
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1cnccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C18H28N4O4S/c1-20-9-11-21(12-10-20)17-6-8-22(14-15(17)4-5-18(23)24)27(25,26)16-3-2-7-19-13-16/h2-3,7,13,15,17H,4-6,8-12,14H2,1H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: PCBMBRVPNFMMEJ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6825142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0009792
• LogD (pH = 7.4): -3.0389833
• Log P: -2.9999447
• 摩尔折射率: 102.6374 cm^3
• 极化性: 40.80294 Å^3
• 极化表面积: 94.05 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: 1
• Log P: -0.08
• LOG S: -4.09
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5