methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase ID: 581609
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(N2CC(c3c(C)cccc3)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O2/c1-13-6-3-4-8-15(13)14-7-5-9-21(11-14)17-10-16(18(22)23-2)19-12-20-17/h3-4,6,8,10,12,14H,5,7,9,11H2,1-2H3
• InChIKey: GBDCFKXDVNSVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate
• Synonyms: methyl 6-[3-(2-methylphenyl)-1-piperidinyl]-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8037603
• LogD (pH = 7.4): 3.8041239
• Log P: 3.8041284
• Molar Refractivity: 90.8675 cm^3
• Polarizability: 33.86396 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.26
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4