4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 790795
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(N2CC(OC)CCC2)CC1)C)N1CCCC1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-16-14-19(22-20(21-16)24-9-3-4-10-24)23-12-7-17(8-13-23)25-11-5-6-18(15-25)26-2/h14,17-18H,3-13,15H2,1-2H3
• InChIKey: IDRLPSYPLHUQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 3-methoxy-1'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4810143
• LogD (pH = 7.4): 0.24258377
• Log P: 2.5216296
• Molar Refractivity: 107.6773 cm^3
• Polarizability: 40.23223 Å^3
• Polar Surface Area: 44.73 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: 2.98
• LOG S: -3.36
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4