4-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl}pyridine

• ChemBase ID: 844454
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CCC(CC1)c1ccncc1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O2/c25-21(19-5-11-23(12-6-19)16-20-2-1-15-26-20)24-13-7-18(8-14-24)17-3-9-22-10-4-17/h1-4,9-10,15,18-19H,5-8,11-14,16H2
• InChIKey: XRLSGERIFYDXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl}pyridine
• IUPAC Traditional name: 4-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl}pyridine
• Synonyms: 4-(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0424054
• LogD (pH = 7.4): 0.8447961
• Log P: 1.7419262
• Molar Refractivity: 101.6178 cm^3
• Polarizability: 39.258385 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: 1.97
• LOG S: -2.16
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4