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

• ChemBase ID: 698657
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: C(C1N(Cc2c(C)cccc2)CCNC1=O)C(=O)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C23H35N3O3/c1-18-6-3-4-8-20(18)17-26-14-11-24-23(28)21(26)16-22(27)25-12-9-19(10-13-25)7-5-15-29-2/h3-4,6,8,19,21H,5,7,9-17H2,1-2H3,(H,24,28)
• InChIKey: ZWSVXEGEVBZFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methylphenyl)methyl]piperazin-2-one
• Synonyms: 3-{2-[4-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-4-(2-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63395
• LogD (pH = 7.4): 1.8544763
• Log P: 1.951588
• Molar Refractivity: 115.1938 cm^3
• Polarizability: 44.733475 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -1.61
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7