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

• ChemBase编号: 314559
• 分子式: C17H27N3O4S2
• 平均质量: 401.54398
• 单一同位素质量: 401.14429836
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)c1sccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H27N3O4S2/c1-18-8-10-19(11-9-18)15-6-7-20(13-14(15)4-5-16(21)22)26(23,24)17-3-2-12-25-17/h2-3,12,14-15H,4-11,13H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: AEQFCYPOVHKIPK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8360907
• LogD (pH = 7.4): -1.8717068
• Log P: -1.8324689
• 摩尔折射率: 101.06 cm^3
• 极化性: 40.411858 Å^3
• 极化表面积: 81.16 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -4.72
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5