(3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol

• ChemBase ID: 637791
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(=O)c2c(c(OC)ccc2)C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C14H20N2O3/c1-9-10(4-3-5-13(9)19-2)14(18)16-7-6-11(15)12(17)8-16/h3-5,11-12,17H,6-8,15H2,1-2H3/t11-,12-/m1/s1
• InChIKey: VVIDBZWMIQIZAW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-(3-methoxy-2-methylbenzoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8305342
• LogD (pH = 7.4): -1.8222412
• Log P: 0.14787148
• Molar Refractivity: 72.9131 cm^3
• Polarizability: 28.080482 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.01
• LOG S: -2.43
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 2