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

• ChemBase ID: 435727
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(c2cc(NC(=O)NCCCN3C(CO)CCCC3)ccc2C)C(=O)CCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C21H32N4O3/c1-16-8-9-17(14-19(16)25-13-4-7-20(25)27)23-21(28)22-10-5-12-24-11-3-2-6-18(24)15-26/h8-9,14,18,26H,2-7,10-13,15H2,1H3,(H2,22,23,28)
• InChIKey: MOUXXGUZURODCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.670094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9621488
• LogD (pH = 7.4): -0.37169084
• Log P: 1.241923
• Molar Refractivity: 111.3988 cm^3
• Polarizability: 42.09906 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -4.08
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 7