3-({4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 659999
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O/c26-21(24-10-1-2-11-24)19-6-4-12-25(17-19)20-7-13-23(14-8-20)16-18-5-3-9-22-15-18/h1-3,5,9,15,19-20H,4,6-8,10-14,16-17H2
• InChIKey: FEKNYJYFEVRBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(2,5-dihydro-1H-pyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[3-(2,5-dihydropyrrole-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6564112
• LogD (pH = 7.4): -1.7764128
• Log P: 0.9488946
• Molar Refractivity: 106.088 cm^3
• Polarizability: 40.731487 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -1.48
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4