1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase ID: 646695
• Molecular Formular: C19H26FN3O
• Molecular Mass: 331.4276432
• Monoisotopic Mass: 331.20599069
• SMILES: C(=O)(N1CC=C(c2ccc(cc2)F)CC1)CN(C1CCNCC1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O/c1-22(18-6-10-21-11-7-18)14-19(24)23-12-8-16(9-13-23)15-2-4-17(20)5-3-15/h2-5,8,18,21H,6-7,9-14H2,1H3
• InChIKey: DXZXPDUBLCPTBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
• Synonyms: N-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0975628
• LogD (pH = 7.4): -1.5017171
• Log P: 1.255273
• Molar Refractivity: 95.5427 cm^3
• Polarizability: 36.551693 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.65
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4