N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-methylbenzamide

• ChemBase ID: 452020
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H30N2O/c1-16-7-5-10-18(13-16)20(23)21-19-11-6-12-22(15-19)14-17-8-3-2-4-9-17/h5,7,10,13,17,19H,2-4,6,8-9,11-12,14-15H2,1H3,(H,21,23)
• InChIKey: ZZCROPYZVOOKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8718895
• LogD (pH = 7.4): 2.363466
• Log P: 4.159476
• Molar Refractivity: 96.0496 cm^3
• Polarizability: 37.10743 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.86
• LOG S: -4.65
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4