1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 847178
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C22H29N3O4/c1-27-19-8-4-3-7-18(19)24-14-12-23(13-15-24)17-6-5-11-25(16-17)22(26)20-9-10-21(28-2)29-20/h3-4,7-10,17H,5-6,11-16H2,1-2H3
• InChIKey: APFZUNNDMYLJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• Synonyms: 1-[1-(5-methoxy-2-furoyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7843988
• LogD (pH = 7.4): 2.1719365
• Log P: 2.3278823
• Molar Refractivity: 111.2793 cm^3
• Polarizability: 42.466953 Å^3
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.09
• LOG S: -3.22
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 3