4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 436417
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(cc(ncn1)C1CCN(CC1)CCOc1ccc(F)cc1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H27FN4O/c22-18-3-5-19(6-4-18)27-14-13-25-11-7-17(8-12-25)20-15-21(24-16-23-20)26-9-1-2-10-26/h3-6,15-17H,1-2,7-14H2
• InChIKey: LRFRKGSJRTUDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-{1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-{1-[2-(4-fluorophenoxy)ethyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7334737
• LogD (pH = 7.4): 2.5264506
• Log P: 3.5627818
• Molar Refractivity: 106.0918 cm^3
• Polarizability: 39.847977 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.28
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6