3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 455818
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O/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/h3,5,9,15,19-20H,1-2,4,6-8,10-14,16-17H2
• InChIKey: FAZXWNBJFSKQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 1'-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6022696
• LogD (pH = 7.4): -1.675612
• Log P: 0.9990014
• Molar Refractivity: 105.2794 cm^3
• Polarizability: 40.970657 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: 1.34
• LOG S: -1.64
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4