1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase ID: 772708
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H31N3O/c1-14(2)21-19(23)20-11-18-6-5-9-22(13-18)12-17-8-7-15(3)16(4)10-17/h7-8,10,14,18H,5-6,9,11-13H2,1-4H3,(H2,20,21,23)
• InChIKey: WJWBWCJGZFVDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• Synonyms: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.062942855
• LogD (pH = 7.4): 1.5312065
• Log P: 3.1371808
• Molar Refractivity: 96.9687 cm^3
• Polarizability: 37.26335 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.04
• LOG S: -4.11
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5