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

• ChemBase ID: 372446
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O2/c25-21(17-9-13-23(14-10-17)16-18-6-5-15-26-18)24-12-4-2-8-20(24)19-7-1-3-11-22-19/h1,3,5-7,11,15,17,20H,2,4,8-10,12-14,16H2
• InChIKey: HMNQMHHRZHANAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34445912
• LogD (pH = 7.4): 1.4434077
• Log P: 2.3390043
• Molar Refractivity: 100.8099 cm^3
• Polarizability: 39.257404 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: 1.99
• LOG S: -2.18
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4