methyl 6-[4-(2-methylphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase ID: 359560
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C18H21N3O3/c1-13-5-3-4-6-16(13)24-14-7-9-21(10-8-14)17-11-15(18(22)23-2)19-12-20-17/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: GLRIEDCGJNDBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[4-(2-methylphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[4-(2-methylphenoxy)piperidin-1-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[4-(2-methylphenoxy)-1-piperidinyl]-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1068254
• LogD (pH = 7.4): 3.107192
• Log P: 3.1071968
• Molar Refractivity: 92.1431 cm^3
• Polarizability: 34.63148 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.01
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5