1-[4-methyl-3-(propan-2-yl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase ID: 517513
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(Nc1cc(c(cc1)C)C(C)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(C)C)C)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-16(2)21-12-19(9-8-17(21)3)24-22(27)25-20-7-5-11-26(15-20)14-18-6-4-10-23-13-18/h4,6,8-10,12-13,16,20H,5,7,11,14-15H2,1-3H3,(H2,24,25,27)
• InChIKey: WMLARVYPYUFQGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(propan-2-yl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 1-(3-isopropyl-4-methylphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• Synonyms: N-(3-isopropyl-4-methylphenyl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8485788
• LogD (pH = 7.4): 3.4903753
• Log P: 3.850527
• Molar Refractivity: 111.4124 cm^3
• Polarizability: 42.26088 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -3.6
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5