4-(furan-3-ylmethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase ID: 383167
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C23H29N3O5/c1-29-20-4-2-3-5-21(20)31-18-6-10-25(11-7-18)22(27)14-19-23(28)24-9-12-26(19)15-17-8-13-30-16-17/h2-5,8,13,16,18-19H,6-7,9-12,14-15H2,1H3,(H,24,28)
• InChIKey: LTSWGOAXPUYFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-{2-[4-(2-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• Synonyms: 4-(3-furylmethyl)-3-{2-[4-(2-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.586394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28832254
• LogD (pH = 7.4): 0.8261773
• Log P: 0.83998173
• Molar Refractivity: 114.5409 cm^3
• Polarizability: 44.598377 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.81
• LOG S: -1.1
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 6