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

• ChemBase ID: 588863
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: N1(C(=O)C)CC(C(=O)NCCNC(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H22N4O3/c1-12(21)20-9-3-5-14(11-20)16(23)19-8-7-18-15(22)13-4-2-6-17-10-13/h2,4,6,10,14H,3,5,7-9,11H2,1H3,(H,18,22)(H,19,23)
• InChIKey: SMBPBOBNTHQSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2839214
• LogD (pH = 7.4): -1.2788846
• Log P: -1.2788198
• Molar Refractivity: 85.1133 cm^3
• Polarizability: 32.420414 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.91
• LOG S: -2.06
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5