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

• ChemBase ID: 840409
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: C(=O)(NC(C1=CCCN(C1)Cc1cnc(Cl)cc1)C)c1occc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCC=C(C1)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C18H20ClN3O2/c1-13(21-18(23)16-5-3-9-24-16)15-4-2-8-22(12-15)11-14-6-7-17(19)20-10-14/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,21,23)
• InChIKey: BGTPWLANGLHUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.144941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6604485
• LogD (pH = 7.4): 2.0251832
• Log P: 2.171095
• Molar Refractivity: 96.0527 cm^3
• Polarizability: 35.95741 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: 2.08
• LOG S: -3.5
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5