1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase ID: 387592
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H23ClN4O2/c1-26-18-7-6-15(10-17(18)20)22-19(25)23-16-5-3-9-24(13-16)12-14-4-2-8-21-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H2,22,23,25)
• InChIKey: SGVYLRBYERRPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• Synonyms: N-(3-chloro-4-methoxyphenyl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5433702
• LogD (pH = 7.4): 2.1823268
• Log P: 2.5384698
• Molar Refractivity: 103.4484 cm^3
• Polarizability: 39.4552 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: 2.39
• LOG S: -2.67
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5