N-{[1-(2-cyclohexylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide

• ChemBase ID: 476648
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C(=O)(NCC1=CCCN(C1)CCC1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCC1=CCCN(C1)CCC1CCCCC1
• InChI: InChI=1S/C21H30N2O/c24-21(20-11-5-2-6-12-20)22-16-19-10-7-14-23(17-19)15-13-18-8-3-1-4-9-18/h2,5-6,10-12,18H,1,3-4,7-9,13-17H2,(H,22,24)
• InChIKey: ZDBPQXRRNTWSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-cyclohexylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[1-(2-cyclohexylethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}benzamide
• Synonyms: N-{[1-(2-cyclohexylethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56022465
• LogD (pH = 7.4): 2.0571709
• Log P: 3.8441489
• Molar Refractivity: 101.3442 cm^3
• Polarizability: 38.79498 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.26
• LOG S: -5.22
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6