1-cycloheptyl-5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase ID: 503036
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(CC(C(=O)N2CCN(c3cc(OC)ccc3)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C24H35N3O3/c1-30-22-10-6-9-21(17-22)25-13-15-26(16-14-25)24(29)19-11-12-23(28)27(18-19)20-7-4-2-3-5-8-20/h6,9-10,17,19-20H,2-5,7-8,11-16,18H2,1H3
• InChIKey: ATLCWCSUPKVBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9317687
• LogD (pH = 7.4): 2.9321003
• Log P: 2.9321046
• Molar Refractivity: 118.0841 cm^3
• Polarizability: 45.52607 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.54
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3