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

• ChemBase ID: 518816
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(CC(NC(=O)Cc2cc(OC)ccc2)CCC1)CC1CCCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-25-20-11-5-9-18(13-20)14-21(24)22-19-10-6-12-23(16-19)15-17-7-3-2-4-8-17/h5,9,11,13,17,19H,2-4,6-8,10,12,14-16H2,1H3,(H,22,24)
• InChIKey: ZNVYBIUCODJGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.754142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.132208
• LogD (pH = 7.4): 1.5389912
• Log P: 3.4685485
• Molar Refractivity: 101.523 cm^3
• Polarizability: 39.908657 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.27
• LOG S: -3.79
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5