2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine

• ChemBase ID: 736450
• Molecular Formular: C22H21F2N3O
• Molecular Mass: 381.4184464
• Monoisotopic Mass: 381.16526875
• SMILES: N1(C(=O)c2nc3ncccc3cc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C22H21F2N3O/c23-18-9-7-16(19(24)13-18)6-5-15-3-2-12-27(14-15)22(28)20-10-8-17-4-1-11-25-21(17)26-20/h1,4,7-11,13,15H,2-3,5-6,12,14H2
• InChIKey: CNMBQVBWMNPBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine
• IUPAC Traditional name: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1,8-naphthyridine
• Synonyms: 2-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-1,8-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4457574
• LogD (pH = 7.4): 4.4457593
• Log P: 4.4457593
• Molar Refractivity: 104.2384 cm^3
• Polarizability: 39.221004 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.16
• LOG S: -4.68
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4