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

• ChemBase ID: 488749
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C23H34N4O3/c1-30-21-9-3-2-8-20(21)25-15-13-24(14-16-25)19-7-6-12-26(17-19)23(29)18-27-11-5-4-10-22(27)28/h2-3,8-9,19H,4-7,10-18H2,1H3
• InChIKey: CWDMHDYDUAZWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)piperidin-2-one
• Synonyms: 1-(2-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.463657
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6381655
• LogD (pH = 7.4): 0.9629121
• Log P: 1.2718059
• Molar Refractivity: 117.6979 cm^3
• Polarizability: 45.215614 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -1.33
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4