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

• ChemBase ID: 625261
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(dimethylamino)-1-(3-methoxybenzenesulfonyl)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-4-(dimethylamino)-1-(3-methoxybenzenesulfonyl)piperidin-3-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(3-methoxyphenyl)sulfonyl]piperidin-3-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5135968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7905014
• LogD (pH = 7.4): -1.7879055
• Log P: -1.7873329
• Molar Refractivity: 95.2074 cm^3
• Polarizability: 37.89686 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -5.71
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6