N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 645422
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H28N4O2/c24-18(15-5-3-9-20-13-15)21-10-11-22-19(25)16-6-4-12-23(14-16)17-7-1-2-8-17/h3,5,9,13,16-17H,1-2,4,6-8,10-12,14H2,(H,21,24)(H,22,25)
• InChIKey: AIFGERMAAWWXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-cyclopentylpiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(1-cyclopentyl-3-piperidinyl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8195305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6293948
• LogD (pH = 7.4): -1.8529202
• Log P: 0.8489877
• Molar Refractivity: 97.2553 cm^3
• Polarizability: 37.486362 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.72
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6