1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase ID: 572146
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCN3C(=O)NCC3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C19H27N5O3/c1-14-3-2-10-24(13-14)17(25)15-4-6-16(7-5-15)22-18(26)20-8-11-23-12-9-21-19(23)27/h4-7,14H,2-3,8-13H2,1H3,(H,21,27)(H2,20,22,26)
• InChIKey: SYVYPZMDDFNUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 1-[4-(3-methylpiperidine-1-carbonyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• Synonyms: N-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869321
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5785623
• LogD (pH = 7.4): 0.5785612
• Log P: 0.57856256
• Molar Refractivity: 103.8745 cm^3
• Polarizability: 38.524426 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.93
• LOG S: -2.72
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5