N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase ID: 327223
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N(C(=O)C1OCCC1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)C1CCCO1
• InChI: InChI=1S/C22H32N2O3/c25-22(21-8-5-14-27-21)24(19-9-10-19)17-18-6-4-7-20(16-18)26-15-13-23-11-2-1-3-12-23/h4,6-7,16,19,21H,1-3,5,8-15,17H2
• InChIKey: WJOJTZKHLAGHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• Synonyms: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.877384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35594702
• LogD (pH = 7.4): 1.3012241
• Log P: 2.762073
• Molar Refractivity: 106.4471 cm^3
• Polarizability: 41.705868 Å^3
• Polar Surface Area: 42.01 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: 3.3
• LOG S: -1.27
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8