7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase ID: 578221
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)C2CN(Cc3occc3)CCC2)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)C(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-15-20(10-22)19-6-8-25(13-17(19)11-23-15)21(26)16-4-2-7-24(12-16)14-18-5-3-9-27-18/h3,5,9,11,16H,2,4,6-8,12-14H2,1H3
• InChIKey: ZEQMPFWDKAZQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC Traditional name: 7-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• Synonyms: 7-{[1-(2-furylmethyl)piperidin-3-yl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.72
• LOG S: -3.59
• Polar Surface Area: 73.37 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5308117
• LogD (pH = 7.4): 0.212847
• Log P: 1.3784724
• Molar Refractivity: 102.9135 cm^3
• Polarizability: 39.174618 Å^3
• Polar Surface Area: 73.37 Å^2
• Rotatable Bonds: 3