2-{4-[1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 733328
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: N1(CC(C2CCN(c3ncccn3)CC2)CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCC(C1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H28N4O/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2
• InChIKey: LLZZBNLFNCSTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{4-[1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9518362
• LogD (pH = 7.4): -1.545395
• Log P: 1.5432131
• Molar Refractivity: 93.2595 cm^3
• Polarizability: 35.491722 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.99
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3