5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 562166
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(C1CN(Cc2ncc(cc2)CC)CCC1)N1CCCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-2-15-7-8-17(19-12-15)14-20-9-5-6-16(13-20)18(22)21-10-3-4-11-21/h7-8,12,16H,2-6,9-11,13-14H2,1H3
• InChIKey: NFCCLGKPFZRNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 5-ethyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyridine
• Synonyms: 5-ethyl-2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21469116
• LogD (pH = 7.4): 1.5022866
• Log P: 2.0116572
• Molar Refractivity: 88.9483 cm^3
• Polarizability: 34.569016 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -1.63
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4