N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase ID: 531099
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: N1(CC(C(=O)NCCNC(=O)c2cnccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H22N4O3/c22-15-6-3-13(11-21(15)14-4-5-14)17(24)20-9-8-19-16(23)12-2-1-7-18-10-12/h1-2,7,10,13-14H,3-6,8-9,11H2,(H,19,23)(H,20,24)
• InChIKey: KUBFUXOJFYOVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{2-[(1-cyclopropyl-6-oxopiperidin-3-yl)formamido]ethyl}pyridine-3-carboxamide
• Synonyms: N-(2-{[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9971513
• LogD (pH = 7.4): -0.99211466
• Log P: -0.9920498
• Molar Refractivity: 87.6788 cm^3
• Polarizability: 33.536537 Å^3
• Polar Surface Area: 91.4 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: -0.98
• LOG S: -2.08
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6