1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[(1S)-1-(3-methylpyridin-2-yl)ethyl]urea

• ChemBase ID: 568109
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(N[C@H](c1ncccc1C)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-4-12-22-20(15)16(2)23-21(26)24-17-6-8-18(9-7-17)27-19-10-13-25(3)14-11-19/h4-9,12,16,19H,10-11,13-14H2,1-3H3,(H2,23,24,26)/t16-/m0/s1
• InChIKey: QUBCJHLASTVWCN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.12669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34579393
• LogD (pH = 7.4): 1.4371196
• Log P: 2.6406798
• Molar Refractivity: 107.8773 cm^3
• Polarizability: 41.163982 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -2.48
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5