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

• ChemBase编号: 625261
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C17H26N2O5S/c1-18(2)16-9-10-19(12-13(16)7-8-17(20)21)25(22,23)15-6-4-5-14(11-15)24-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,20,21)/t13-,16+/m1/s1
• InChIKey: KSDWTMWZXDPBPV-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(3-methoxybenzenesulfonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(3-methoxybenzenesulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(3-methoxyphenyl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5135968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7905014
• LogD (pH = 7.4): -1.7879055
• Log P: -1.7873329
• 摩尔折射率: 95.2074 cm^3
• 极化性: 37.89686 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 2.04
• LOG S: -5.71
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6