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

• ChemBase ID: 371021
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC1
• Canonical SMILES: O=C(N1CCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O/c25-20(23-10-3-11-23)18-5-2-9-24(16-18)19-6-12-22(13-7-19)15-17-4-1-8-21-14-17/h1,4,8,14,18-19H,2-3,5-7,9-13,15-16H2
• InChIKey: XJVLFBUDESFISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.113976
• LogD (pH = 7.4): -2.2459698
• Log P: 0.4816387
• Molar Refractivity: 100.6348 cm^3
• Polarizability: 39.127277 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: 0.78
• LOG S: -1.06
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4