N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 366864
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: n1c2c(ccc1CN1CC(=CCC1)CNC(=O)c1occc1)cccc2
• Canonical SMILES: O=C(c1ccco1)NCC1=CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H21N3O2/c25-21(20-8-4-12-26-20)22-13-16-5-3-11-24(14-16)15-18-10-9-17-6-1-2-7-19(17)23-18/h1-2,4-10,12H,3,11,13-15H2,(H,22,25)
• InChIKey: BTJRBGONTQSXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(quinolin-2-ylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6900069
• LogD (pH = 7.4): 2.1765997
• Log P: 2.3870971
• Molar Refractivity: 101.3238 cm^3
• Polarizability: 39.6997 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.53
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5