1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase ID: 604429
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(ncc(CN2CC(C(=O)Cc3ccccc3)CCC2)cn1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20(12-17-6-2-1-3-7-17)19-8-4-10-25(16-19)15-18-13-23-22(24-14-18)21-9-5-11-27-21/h1-3,5-7,9,11,13-14,19H,4,8,10,12,15-16H2
• InChIKey: VLICYVWVVNGIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethanone
• Synonyms: 1-(1-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-piperidinyl)-2-phenylethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.401746
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6167265
• LogD (pH = 7.4): 3.3326387
• Log P: 3.8201585
• Molar Refractivity: 115.5679 cm^3
• Polarizability: 40.8953 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -2.97
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6