4-[1-(3-phenoxypropyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 550784
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(cc(ncn1)C1CCN(CC1)CCCOc1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)OCCCN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-7-20(8-3-1)27-16-6-11-25-14-9-19(10-15-25)21-17-22(24-18-23-21)26-12-4-5-13-26/h1-3,7-8,17-19H,4-6,9-16H2
• InChIKey: BUUVBNCQOBGAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-phenoxypropyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-[1-(3-phenoxypropyl)piperidin-4-yl]-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-[1-(3-phenoxypropyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46378997
• LogD (pH = 7.4): 2.211679
• Log P: 3.4800396
• Molar Refractivity: 110.7408 cm^3
• Polarizability: 42.041183 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.52
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7