1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 469289
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: O1c2c(C=C(CN3CCC(N4CCC(C(=O)NC(C)C)CC4)CC3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C25H37N3O3/c1-18(2)26-25(29)20-7-13-28(14-8-20)22-9-11-27(12-10-22)16-19-15-21-5-4-6-23(30-3)24(21)31-17-19/h4-6,15,18,20,22H,7-14,16-17H2,1-3H3,(H,26,29)
• InChIKey: USURSNFUOVXZJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-isopropyl-1'-[(8-methoxy-2H-chromen-3-yl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.994189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.492567
• LogD (pH = 7.4): -0.5287889
• Log P: 1.980416
• Molar Refractivity: 125.3604 cm^3
• Polarizability: 48.5811 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.1
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4