3-(furan-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase ID: 522222
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCc2occc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCc1ccco1
• InChI: InChI=1S/C20H26N4O2/c25-19(5-4-18-3-1-14-26-18)24-13-8-17(15-24)16-6-11-23(12-7-16)20-21-9-2-10-22-20/h1-3,9-10,14,16-17H,4-8,11-13,15H2
• InChIKey: QVWCXADERWYUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• Synonyms: 2-(4-{1-[3-(2-furyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.923 cm^3
• Polarizability: 37.994812 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9899169
• LogD (pH = 7.4): 1.9921407
• Log P: 1.9921691

供应商提供(Chembridge)

• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -4.47