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

• ChemBase ID: 352958
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)C)CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C)NCc1ccccn1
• InChI: InChI=1S/C19H28N4O2/c1-15(24)22-12-7-18(8-13-22)23-10-5-16(6-11-23)19(25)21-14-17-4-2-3-9-20-17/h2-4,9,16,18H,5-8,10-14H2,1H3,(H,21,25)
• InChIKey: TXLOSBOJBQIFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8054829
• LogD (pH = 7.4): -2.3309171
• Log P: -0.4780134
• Molar Refractivity: 96.7447 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: -0.16
• LOG S: -1.58
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4