3-methyl-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}-3-(prop-2-en-1-yl)urea

• ChemBase ID: 850396
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(Nc1cc(CN2C(C)CCCC2)ccc1)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)Nc1cccc(c1)CN1CCCCC1C)C
• InChI: InChI=1S/C18H27N3O/c1-4-11-20(3)18(22)19-17-10-7-9-16(13-17)14-21-12-6-5-8-15(21)2/h4,7,9-10,13,15H,1,5-6,8,11-12,14H2,2-3H3,(H,19,22)
• InChIKey: VLYWTLVKFKOFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335169
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.062418733
• LogD (pH = 7.4): 1.6548858
• Log P: 3.2643504
• Molar Refractivity: 93.6573 cm^3
• Polarizability: 35.323895 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.82
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5