3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase ID: 662406
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: C(=O)(N(Cc1ncc(cc1)CC)C)Nc1cc(CN2C(C)CCCC2)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C23H32N4O/c1-4-19-11-12-22(24-15-19)17-26(3)23(28)25-21-10-7-9-20(14-21)16-27-13-6-5-8-18(27)2/h7,9-12,14-15,18H,4-6,8,13,16-17H2,1-3H3,(H,25,28)
• InChIKey: QZMOSYMAGIUXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC Traditional name: 3-[(5-ethylpyridin-2-yl)methyl]-3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3221035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8287215
• LogD (pH = 7.4): 2.4692695
• Log P: 4.0793633
• Molar Refractivity: 116.0703 cm^3
• Polarizability: 44.181644 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.46
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6