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

• ChemBase ID: 819033
• Molecular Formular: C18H29N3O2S
• Molecular Mass: 351.50676
• Monoisotopic Mass: 351.19804818
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccccc1SC(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-14(2)24-17-8-4-3-7-16(17)20-18(23)19-9-11-21-10-5-6-15(12-21)13-22/h3-4,7-8,14-15,22H,5-6,9-13H2,1-2H3,(H2,19,20,23)
• InChIKey: MUKMWVFRXDQQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.568716
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.51863956
• LogD (pH = 7.4): 1.2554126
• Log P: 2.1339924
• Molar Refractivity: 102.9817 cm^3
• Polarizability: 39.22214 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -3.85
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 7