N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pent-4-enamide

• ChemBase ID: 512281
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H32N2O/c1-4-5-12-21(24)22(3)16-19-10-8-14-23(17-19)15-13-20-11-7-6-9-18(20)2/h4,6-7,9,11,19H,1,5,8,10,12-17H2,2-3H3
• InChIKey: PBJPHBFTVWLOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pent-4-enamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)pent-4-enamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-4-pentenamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4132293
• LogD (pH = 7.4): 1.8016598
• Log P: 3.7582684
• Molar Refractivity: 102.7114 cm^3
• Polarizability: 39.598232 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -3.51
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8