1-[3-(2-methoxyethoxy)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase ID: 574224
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(Nc1cc(OCCOC)ccc1)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c1-27-11-12-28-20-8-2-6-18(13-20)23-21(26)24-19-7-4-10-25(16-19)15-17-5-3-9-22-14-17/h2-3,5-6,8-9,13-14,19H,4,7,10-12,15-16H2,1H3,(H2,23,24,26)
• InChIKey: CPVCZUOGONHBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyethoxy)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 1-[3-(2-methoxyethoxy)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• Synonyms: N-[3-(2-methoxyethoxy)phenyl]-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.129292
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.096077465
• LogD (pH = 7.4): 1.538011
• Log P: 1.8874497
• Molar Refractivity: 109.6871 cm^3
• Polarizability: 41.935474 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.62
• LOG S: -2.09
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 8