1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-ethylcyclopropyl)piperidine-3-carboxamide

• ChemBase ID: 521748
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NC3(CC3)CC)CCC2)CC1
• Canonical SMILES: CCC1(CC1)NC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H32N4O2/c1-2-23(11-12-23)25-21(28)17-6-5-13-27(16-17)18-9-14-26(15-10-18)22-24-19-7-3-4-8-20(19)29-22/h3-4,7-8,17-18H,2,5-6,9-16H2,1H3,(H,25,28)
• InChIKey: WOOCPGOYMVDFBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-ethylcyclopropyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(1-ethylcyclopropyl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(1-ethylcyclopropyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21907741
• LogD (pH = 7.4): 1.2939539
• Log P: 3.0533805
• Molar Refractivity: 113.3963 cm^3
• Polarizability: 44.974495 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -4.99
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5