5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 470657
• Molecular Formular: C27H35N3O3
• Molecular Mass: 449.5851
• Monoisotopic Mass: 449.267842
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCN(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-33-25-11-5-9-23(19-25)20-28-15-17-29(18-16-28)27(32)24-12-13-26(31)30(21-24)14-6-10-22-7-3-2-4-8-22/h2-5,7-9,11,19,24H,6,10,12-18,20-21H2,1H3
• InChIKey: OCHZCAQFEDRLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 5-{4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl}-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 5-{[4-(3-methoxybenzyl)-1-piperazinyl]carbonyl}-1-(3-phenylpropyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8554146
• LogD (pH = 7.4): 2.9165647
• Log P: 2.9793212
• Molar Refractivity: 130.5516 cm^3
• Polarizability: 50.706882 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -2.32
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7