methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate

• ChemBase ID: 748958
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C(=O)(N[C@H]1[C@@H](CCNC1)O)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N[C@@H]1CNCC[C@H]1O
• InChI: InChI=1S/C19H26N2O5/c1-25-19(24)14-7-13(8-15(9-14)26-11-12-3-2-4-12)18(23)21-16-10-20-6-5-17(16)22/h7-9,12,16-17,20,22H,2-6,10-11H2,1H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: KJOYXXIHQJUPLN-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate
• IUPAC Traditional name: methyl 3-(cyclobutylmethoxy)-5-{[(3R,4R)-4-hydroxypiperidin-3-yl]carbamoyl}benzoate
• Synonyms: methyl 3-(cyclobutylmethoxy)-5-({[(3R*,4R*)-4-hydroxy-3-piperidinyl]amino}carbonyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.823156
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9416283
• LogD (pH = 7.4): -0.43513393
• Log P: 1.0719774
• Molar Refractivity: 96.3181 cm^3
• Polarizability: 37.40408 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.46
• LOG S: -3.09
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7