2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine

• ChemBase ID: 525059
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C1(CN2CCC(c3nc(ncc3)C)CC2)(c2ccccc2)COCC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)CC1(CCOC1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-17-22-11-7-20(23-17)18-8-12-24(13-9-18)15-21(10-14-25-16-21)19-5-3-2-4-6-19/h2-7,11,18H,8-10,12-16H2,1H3
• InChIKey: HPSQBPVHIPJQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine
• IUPAC Traditional name: 2-methyl-4-{1-[(3-phenyloxolan-3-yl)methyl]piperidin-4-yl}pyrimidine
• Synonyms: 2-methyl-4-{1-[(3-phenyltetrahydrofuran-3-yl)methyl]piperidin-4-yl}pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -2.31

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59421533
• LogD (pH = 7.4): 0.89240706
• Log P: 2.8391514
• Molar Refractivity: 100.6961 cm^3
• Polarizability: 38.925987 Å^3
• Polar Surface Area: 38.25 Å^2