2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 778122
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)9-13-7-8-18(11-15(13)19)10-12-5-3-4-6-14(12)16(20)21/h3-6,13,15,19H,7-11H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: DSZXNPYCKVDXBF-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-({(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2079494
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.758261
• LogD (pH = 7.4): -3.0633626
• Log P: -1.9522433
• Molar Refractivity: 83.3887 cm^3
• Polarizability: 32.16577 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.13
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5