1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 778966
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C)NCc1ccccn1
• InChI: InChI=1S/C23H31N5O2/c1-26-12-5-8-21(26)23(30)27-14-9-20(10-15-27)28-13-4-6-18(17-28)22(29)25-16-19-7-2-3-11-24-19/h2-3,5,7-8,11-12,18,20H,4,6,9-10,13-17H2,1H3,(H,25,29)
• InChIKey: QYFOZFFUAKKOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.78
• LOG S: -1.53

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.213191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6438842
• LogD (pH = 7.4): -1.3495466
• Log P: 0.75562984
• Molar Refractivity: 116.7942 cm^3
• Polarizability: 44.705917 Å^3
• Polar Surface Area: 70.47 Å^2