(3R,4R)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 699201
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3oc(cc3)COC)CC2)O)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H30N4O3/c1-27-16-18-6-5-17(28-18)14-23-9-7-19(20(26)15-23)24-10-12-25(13-11-24)21-4-2-3-8-22-21/h2-6,8,19-20,26H,7,9-16H2,1H3/t19-,20-/m1/s1
• InChIKey: XXWCMSXLKVUDBN-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1977751
• LogD (pH = 7.4): 0.24559462
• Log P: 1.2222034
• Molar Refractivity: 109.6896 cm^3
• Polarizability: 42.031097 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.92
• LOG S: -2.08
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5