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

• ChemBase ID: 828485
• Molecular Formular: C15H23N3
• Molecular Mass: 245.36322
• Monoisotopic Mass: 245.18919775
• SMILES: N1(Cc2cnccc2)CCC(CC1)C1CNCC1
• Canonical SMILES: C1NCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H23N3/c1-2-13(10-16-6-1)12-18-8-4-14(5-9-18)15-3-7-17-11-15/h1-2,6,10,14-15,17H,3-5,7-9,11-12H2
• InChIKey: XVKLBIHHYYUJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[4-(pyrrolidin-3-yl)piperidin-1-yl]methyl}pyridine
• Synonyms: 3-{[4-(3-pyrrolidinyl)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.8
• LOG S: 0.61

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.1438313
• LogD (pH = 7.4): -3.3483062
• Log P: 1.059384
• Molar Refractivity: 74.8362 cm^3
• Polarizability: 29.462847 Å^3
• Polar Surface Area: 28.16 Å^2