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

• ChemBase编号: 501545
• 分子式: C17H29N5O4S
• 平均质量: 399.50826
• 单一同位素质量: 399.19402543
• SMILES: S(=O)(=O)(c1ncn(c1)C)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)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C17H29N5O4S/c1-19-7-9-21(10-8-19)15-5-6-22(11-14(15)3-4-17(23)24)27(25,26)16-12-20(2)13-18-16/h12-15H,3-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: UCHZFUDLYYHGMC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.304716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0845888
• LogD (pH = 7.4): -3.122621
• Log P: -3.082749
• 摩尔折射率: 102.9593 cm^3
• 极化性: 40.32616 Å^3
• 极化表面积: 98.98 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: -1.41
• LOG S: -2.98
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 5