3-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase编号: 818608
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N1C[C@H](C[C@@H](C1)CO)CN(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H24N2O5S/c1-17(2)8-12-6-13(11-19)10-18(9-12)24(22,23)15-5-3-4-14(7-15)16(20)21/h3-5,7,12-13,19H,6,8-11H2,1-2H3,(H,20,21)/t12-,13+/m1/s1
• InChIKey: OPDJVIHXMYQCND-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC传统名: 3-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-ylsulfonyl]benzoic acid
• 别名: 3-{[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)-1-piperidinyl]sulfonyl}benzoic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.6

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7444348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.553737
• LogD (pH = 7.4): -2.5503454
• Log P: -2.5487638
• 摩尔折射率: 91.7373 cm^3
• 极化性: 35.98286 Å^3
• 极化表面积: 98.15 Å^2