3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]sulfonyl}benzoic acid

• ChemBase编号: 563475
• 分子式: C16H23NO6S
• 平均质量: 357.42192
• 单一同位素质量: 357.12460846
• SMILES: S(=O)(=O)(N1CC([C@](CC1)(O)COC)(C)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H23NO6S/c1-15(2)10-17(8-7-16(15,20)11-23-3)24(21,22)13-6-4-5-12(9-13)14(18)19/h4-6,9,20H,7-8,10-11H2,1-3H3,(H,18,19)/t16-/m1/s1
• InChIKey: LNRVNOWKXZUMHD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]sulfonyl}benzoic acid
• IUPAC传统名: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-ylsulfonyl]benzoic acid
• 别名: 3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7444348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9051356
• LogD (pH = 7.4): -2.4362826
• Log P: 0.85073954
• 摩尔折射率: 88.6822 cm^3
• 极化性: 35.1883 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 4