1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 708641
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: N1(C(CN(C2CCN(C(=O)C)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H31N3O3/c1-15-3-4-19(25-15)14-22-11-10-21(13-18(22)7-12-23)17-5-8-20(9-6-17)16(2)24/h3-4,17-18,23H,5-14H2,1-2H3
• InChIKey: PAPSQIINHOPTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 2-{4-(1-acetyl-4-piperidinyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -0.36

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.9217415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0677102
• LogD (pH = 7.4): -1.2997061
• Log P: -0.29510462
• Molar Refractivity: 98.7416 cm^3
• Polarizability: 38.167355 Å^3
• Polar Surface Area: 60.16 Å^2