6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 740652
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H26N4O3/c25-19-11-18(21-14-22-19)16-3-1-7-24(12-16)20(26)15-5-8-23(9-6-15)13-17-4-2-10-27-17/h2,4,10-11,14-16H,1,3,5-9,12-13H2,(H,21,22,25)
• InChIKey: MRGANXYIUAGQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-(1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0561733
• LogD (pH = 7.4): 0.71719825
• Log P: 1.612771
• Molar Refractivity: 102.1815 cm^3
• Polarizability: 38.997627 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.32
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4