3-({4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 596757
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(CC(C2CCN(Cc3cnccc3)CC2)CC1)Cc1occc1
• Canonical SMILES: c1ccc(cn1)CN1CCC(CC1)C1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H27N3O/c1-3-17(13-21-8-1)14-22-9-5-18(6-10-22)19-7-11-23(15-19)16-20-4-2-12-24-20/h1-4,8,12-13,18-19H,5-7,9-11,14-16H2
• InChIKey: FMBGBSMSEUKDJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({4-[1-(2-furylmethyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.8352036
• LogD (pH = 7.4): -0.67865396
• Log P: 2.2271516
• Molar Refractivity: 97.1344 cm^3
• Polarizability: 37.74608 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -1.88
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 5