N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide

• ChemBase ID: 604048
• Molecular Formular: C21H32N2O
• Molecular Mass: 328.49158
• Monoisotopic Mass: 328.25146365
• SMILES: N1(CC(NC(=O)Cc2cc(ccc2)C)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O/c1-17-7-5-10-19(13-17)14-21(24)22-20-11-6-12-23(16-20)15-18-8-3-2-4-9-18/h5,7,10,13,18,20H,2-4,6,8-9,11-12,14-16H2,1H3,(H,22,24)
• InChIKey: XHJTXJFAFPLHNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(3-methylphenyl)acetamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(3-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.034868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79964024
• LogD (pH = 7.4): 2.1988437
• Log P: 4.1396413
• Molar Refractivity: 100.101 cm^3
• Polarizability: 39.174286 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: 4.85
• LOG S: -4.5
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5