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

• ChemBase ID: 563475
• Molecular Formular: C16H23NO6S
• Molecular Mass: 357.42192
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7444348
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9051356
• LogD (pH = 7.4): -2.4362826
• Log P: 0.85073954
• Molar Refractivity: 88.6822 cm^3
• Polarizability: 35.1883 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -3.73
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4