1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea

• ChemBase ID: 484394
• Molecular Formular: C18H28FN3O2
• Molecular Mass: 337.4322232
• Monoisotopic Mass: 337.21655537
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)NCc1cc(F)ccc1
• Canonical SMILES: COCCCN(C(=O)NCc1cccc(c1)F)C1CCN(CC1)C
• InChI: InChI=1S/C18H28FN3O2/c1-21-10-7-17(8-11-21)22(9-4-12-24-2)18(23)20-14-15-5-3-6-16(19)13-15/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,20,23)
• InChIKey: VIYHBIKQQVOCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-3-(1-methylpiperidin-4-yl)urea
• Synonyms: N'-(3-fluorobenzyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6067997
• LogD (pH = 7.4): 0.15418391
• Log P: 1.2141597
• Molar Refractivity: 94.0217 cm^3
• Polarizability: 35.92573 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.47
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7