3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]benzoic acid

• ChemBase ID: 332224
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1(C(=O)c2cc(C(=O)O)ccc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H18N2O4/c1-20-12-8-16(6-5-11(12)15)13(17)9-3-2-4-10(7-9)14(18)19/h2-4,7,11-12H,5-6,8,15H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: KJBVYZRYKUUWQE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 3-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]benzoic acid
• Synonyms: 3-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8822746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1780906
• LogD (pH = 7.4): -2.1747344
• Log P: -2.1717923
• Molar Refractivity: 73.4161 cm^3
• Polarizability: 28.073442 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -2.15
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3