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

• ChemBase ID: 863869
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C)NCc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)22-10-6-18(7-11-22)23-9-3-5-17(14-23)19(25)21-13-16-4-2-8-20-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: HKMCKRMSYMPBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8538249
• LogD (pH = 7.4): -2.5042555
• Log P: -0.40357783
• Molar Refractivity: 97.1129 cm^3
• Polarizability: 37.69673 Å^3

供应商提供(Chembridge)

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