2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 427642
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c25-18(16-4-1-8-22(14-16)15-17-5-2-13-26-17)23-9-11-24(12-10-23)19-20-6-3-7-21-19/h2-3,5-7,13,16H,1,4,8-12,14-15H2
• InChIKey: ZRAOFWSNYDHAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{4-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidine
• Synonyms: 2-(4-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5883425
• LogD (pH = 7.4): 0.15348242
• Log P: 1.3378323
• Molar Refractivity: 99.994 cm^3
• Polarizability: 37.684353 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.2
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 4