1-(1-acetylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 768350
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)22-11-7-18(8-12-22)23-10-4-5-16(14-23)19(25)21-13-17-6-2-3-9-20-17/h2-3,6,9,16,18H,4-5,7-8,10-14H2,1H3,(H,21,25)
• InChIKey: WOACJCKNJOZLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-acetylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-acetyl-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7148254
• LogD (pH = 7.4): -2.400109
• Log P: -0.32210594
• Molar Refractivity: 96.5907 cm^3
• Polarizability: 37.69757 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.63
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4