N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

• ChemBase ID: 682320
• Molecular Formular: C20H31FN2O
• Molecular Mass: 334.4713432
• Monoisotopic Mass: 334.24204184
• SMILES: C12(C(=O)NCC3=CCN(CC3)CCCF)CC3CC(C1)CC(C2)C3
• Canonical SMILES: FCCCN1CCC(=CC1)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H31FN2O/c21-4-1-5-23-6-2-15(3-7-23)14-22-19(24)20-11-16-8-17(12-20)10-18(9-16)13-20/h2,16-18H,1,3-14H2,(H,22,24)
• InChIKey: JKFSOUHOVIGUKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide
• IUPAC Traditional name: N-{[1-(3-fluoropropyl)-3,6-dihydro-2H-pyridin-4-yl]methyl}adamantane-1-carboxamide
• Synonyms: N-{[1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridin-4-yl]methyl}adamantane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.46
• LOG S: -3.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2

JChem

• LogD (pH = 5.5): -0.64720607
• LogD (pH = 7.4): 1.0602373
• Log P: 2.3731477
• Molar Refractivity: 95.4609 cm^3
• Polarizability: 36.824753 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.44236
• H Acceptors: 2
• H Donor: 1