N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide

• ChemBase ID: 641428
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H28N6O2/c27-19(21-15-18-7-4-14-28-18)9-8-16-10-12-25(13-11-16)20-22-23-24-26(20)17-5-2-1-3-6-17/h1-3,5-6,16,18H,4,7-15H2,(H,21,27)
• InChIKey: OJSWKZLLLVSBOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]propanamide
• Synonyms: 3-[1-(1-phenyl-1H-tetrazol-5-yl)piperidin-4-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3445668
• LogD (pH = 7.4): 2.3445673
• Log P: 2.3445673
• Molar Refractivity: 109.4264 cm^3
• Polarizability: 41.184517 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.56
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7