1-(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase ID: 866141
• Molecular Formular: C21H34N4O3
• Molecular Mass: 390.51966
• Monoisotopic Mass: 390.26309097
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C21H34N4O3/c1-22-12-14-23(15-13-22)16-19-2-3-20(28-19)21(27)25-8-4-17(5-9-25)24-10-6-18(26)7-11-24/h2-3,17-18,26H,4-16H2,1H3
• InChIKey: JSMDNVFPSCCAPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-4-yl)piperidin-4-ol
• Synonyms: 1'-{5-[(4-methyl-1-piperazinyl)methyl]-2-furoyl}-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.981906
• LogD (pH = 7.4): -2.6555212
• Log P: -0.6151319
• Molar Refractivity: 110.9664 cm^3
• Polarizability: 42.51581 Å^3
• Polar Surface Area: 63.4 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: -1.14
• LOG S: -2.38
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4