N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 543721
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N1(C(CCC(=O)NCc2c(ccc(c2)C)C)CCCC1)C
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCC1CCCCN1C
• InChI: InChI=1S/C18H28N2O/c1-14-7-8-15(2)16(12-14)13-19-18(21)10-9-17-6-4-5-11-20(17)3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,19,21)
• InChIKey: DSRWLPQWDUDEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-(2,5-dimethylbenzyl)-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.155361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1156928
• LogD (pH = 7.4): 1.1614685
• Log P: 3.2720094
• Molar Refractivity: 88.7532 cm^3
• Polarizability: 34.294033 Å^3
• Polar Surface Area: 32.34 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: 3.02
• LOG S: -3.88
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5