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

• ChemBase ID: 516386
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(N2CC(OCc3ncccc3)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-23-17(22)15-9-16(20-12-19-15)21-8-4-6-14(10-21)24-11-13-5-2-3-7-18-13/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3
• InChIKey: VXXAFUIIWVSFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.939933
• LogD (pH = 7.4): 1.9483178
• Log P: 1.9484258
• Molar Refractivity: 89.3059 cm^3
• Polarizability: 33.839924 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.8
• LOG S: -0.98
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6