6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 848375
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(C(=O)NCCC2N(C)CCCC2)cnc(NCc2cc(F)ccc2)cc1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)NCc1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-26-12-3-2-7-19(26)10-11-23-21(27)17-8-9-20(25-15-17)24-14-16-5-4-6-18(22)13-16/h4-6,8-9,13,15,19H,2-3,7,10-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UQJOQOPQSGTWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(3-fluorophenyl)methyl]amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-[(3-fluorobenzyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6418161
• LogD (pH = 7.4): 0.95538795
• Log P: 2.753038
• Molar Refractivity: 107.9092 cm^3
• Polarizability: 40.018925 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -4.92
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7