3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea

• ChemBase ID: 729378
• Molecular Formular: C18H25ClFN3O2
• Molecular Mass: 369.8614032
• Monoisotopic Mass: 369.16193296
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H25ClFN3O2/c1-12-9-17(15(19)10-16(12)20)22-18(24)21-13-4-6-23(7-5-13)11-14-3-2-8-25-14/h9-10,13-14H,2-8,11H2,1H3,(H2,21,22,24)
• InChIKey: YTPRKKSIJUDNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• IUPAC Traditional name: 3-(2-chloro-4-fluoro-5-methylphenyl)-1-[1-(oxolan-2-ylmethyl)piperidin-4-yl]urea
• Synonyms: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.107921526
• LogD (pH = 7.4): 1.6342741
• Log P: 2.80665
• Molar Refractivity: 98.2626 cm^3
• Polarizability: 37.047493 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -4.18
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4