3-({4-[1-(3,5-dimethylfuran-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 693045
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CC(C3CCN(Cc4cnccc4)CC3)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-12-17(2)27-21(16)22(26)25-11-7-20(15-25)19-5-9-24(10-6-19)14-18-4-3-8-23-13-18/h3-4,8,12-13,19-20H,5-7,9-11,14-15H2,1-2H3
• InChIKey: DNIXXGKFBAXRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(3,5-dimethylfuran-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(3,5-dimethylfuran-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[1-(3,5-dimethyl-2-furoyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6656031
• LogD (pH = 7.4): 1.0634271
• Log P: 2.29673
• Molar Refractivity: 107.6544 cm^3
• Polarizability: 40.736965 Å^3
• Polar Surface Area: 49.58 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: 2.28
• LOG S: -4.09
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4