methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase ID: 485017
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(N2CC(COc3cc(ccc3)C)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C19H23N3O3/c1-14-5-3-7-16(9-14)25-12-15-6-4-8-22(11-15)18-10-17(19(23)24-2)20-13-21-18/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3
• InChIKey: HYXVCLNEFCXYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[3-(3-methylphenoxymethyl)piperidin-1-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6089842
• LogD (pH = 7.4): 3.6093495
• Log P: 3.6093543
• Molar Refractivity: 96.8623 cm^3
• Polarizability: 36.468815 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.25
• LOG S: -4.46
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 6