1-{1-[3-(2-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 559338
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(N3CC(C(=O)N)CCC3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C25H32N4O3/c1-32-23-10-3-2-9-22(23)25(31)27-19-7-4-8-21(16-19)28-14-11-20(12-15-28)29-13-5-6-18(17-29)24(26)30/h2-4,7-10,16,18,20H,5-6,11-15,17H2,1H3,(H2,26,30)(H,27,31)
• InChIKey: RXTASDDCUCSUDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[3-(2-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: 1'-{3-[(2-methoxybenzoyl)amino]phenyl}-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9819647
• LogD (pH = 7.4): 0.041456804
• Log P: 2.4643848
• Molar Refractivity: 127.9845 cm^3
• Polarizability: 48.12972 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -3.67
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5