1-(4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one

• ChemBase ID: 352954
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: C1(=O)N(c2ccc(CN3CC(N4CCCC4)CCC3)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H28N4O/c24-19-20-9-13-23(19)17-7-5-16(6-8-17)14-21-10-3-4-18(15-21)22-11-1-2-12-22/h5-8,18H,1-4,9-15H2,(H,20,24)
• InChIKey: BEFRDPNMHZJQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1826138
• LogD (pH = 7.4): -0.975199
• Log P: 1.6250311
• Molar Refractivity: 96.9553 cm^3
• Polarizability: 37.463913 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -2.56
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4