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

• ChemBase ID: 575138
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(25-11-2-1-3-12-25)20-7-5-13-26(18-20)21-8-14-24(15-9-21)17-19-6-4-10-23-16-19/h4,6,10,16,20-21H,1-3,5,7-9,11-15,17-18H2
• InChIKey: WUVURMBNYSZFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1577013
• LogD (pH = 7.4): -1.2310433
• Log P: 1.44357
• Molar Refractivity: 109.8804 cm^3
• Polarizability: 42.81433 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: 1.91
• LOG S: -2.23
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4