3-[(3R,4S)-4-(dimethylamino)-1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 628745
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H25N3O5S/c1-19(2)15-9-10-20(11-13(15)5-8-16(21)22)17(23)12-3-6-14(7-4-12)26(18,24)25/h3-4,6-7,13,15H,5,8-11H2,1-2H3,(H,21,22)(H2,18,24,25)/t13-,15+/m1/s1
• InChIKey: NPLWRWADGFLDNM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[4-(aminosulfonyl)benzoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.831247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7860389
• LogD (pH = 7.4): -2.7806325
• Log P: -2.7794797
• 摩尔折射率: 97.8226 cm^3
• 极化性: 38.247932 Å^3
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.55
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 6