N-methyl-N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase ID: 421966
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: C(=O)(CCN1CC(CCC1)C)N(Cc1ccc(cc1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H28N2O/c1-15-6-8-17(9-7-15)14-19(3)18(21)10-12-20-11-4-5-16(2)13-20/h6-9,16H,4-5,10-14H2,1-3H3
• InChIKey: MRPZOOWJOJOOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-[(4-methylphenyl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• Synonyms: N-methyl-N-(4-methylbenzyl)-3-(3-methyl-1-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4331402
• LogD (pH = 7.4): 0.6651621
• Log P: 2.9988084
• Molar Refractivity: 88.6551 cm^3
• Polarizability: 34.37344 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.73
• LOG S: -2.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5