3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 566600
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCN2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H28N4O3/c24-14-17-4-1-2-11-22(17)13-10-20-19(26)21-15-6-8-16(9-7-15)23-12-3-5-18(23)25/h6-9,17,24H,1-5,10-14H2,(H2,20,21,26)
• InChIKey: XFJKMSCZDNKMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9835929
• LogD (pH = 7.4): -0.20953302
• Log P: 0.66854185
• Molar Refractivity: 101.4922 cm^3
• Polarizability: 38.498493 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.41
• LOG S: -3.03
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 6