3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea

• ChemBase ID: 734707
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: c1(c(C(C)(C)C)cccc1C)NC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Nc1c(C)cccc1C(C)(C)C
• InChI: InChI=1S/C20H33N3O/c1-15-8-6-10-17(20(2,3)4)18(15)22-19(24)21-12-11-16-9-7-13-23(5)14-16/h6,8,10,16H,7,9,11-14H2,1-5H3,(H2,21,22,24)
• InChIKey: XAJHSJSDPNZJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea
• IUPAC Traditional name: 3-(2-tert-butyl-6-methylphenyl)-1-[2-(1-methylpiperidin-3-yl)ethyl]urea
• Synonyms: N-(2-tert-butyl-6-methylphenyl)-N'-[2-(1-methylpiperidin-3-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7329582
• LogD (pH = 7.4): 2.090276
• Log P: 4.09154
• Molar Refractivity: 103.0716 cm^3
• Polarizability: 39.097164 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: 4.49
• LOG S: -5.45
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5