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

• ChemBase ID: 345469
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c29-23(26-14-10-19-6-2-1-3-7-19)20-8-5-15-28(18-20)21-11-16-27(17-12-21)24(30)22-9-4-13-25-22/h1-4,6-7,9,13,20-21,25H,5,8,10-12,14-18H2,(H,26,29)
• InChIKey: CGTLHOPBFVSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4392469
• LogD (pH = 7.4): -0.18940885
• Log P: 1.9568155
• Molar Refractivity: 119.3316 cm^3
• Polarizability: 45.68491 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.64
• LOG S: -2.73
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 6