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

• ChemBase编号: 816851
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-18(2)16-10-11-19(12-15(16)8-9-17(20)21)24(22,23)13-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: YRZYZNDZCLIZDG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8398485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8746834
• LogD (pH = 7.4): -1.8680505
• Log P: -1.8675572
• 摩尔折射率: 93.3316 cm^3
• 极化性: 37.225212 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -5.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6