4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine

• ChemBase ID: 789968
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(C(N3CCOCC3)C)CC2)cccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c1-14(24-10-12-27-13-11-24)15-6-8-25(9-7-15)19(26)17-5-3-2-4-16(17)18-20-22-23-21-18/h2-5,14-15H,6-13H2,1H3,(H,20,21,22,23)
• InChIKey: KJYRDEOYNQTLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• Synonyms: 4-(1-{1-[2-(1H-tetrazol-5-yl)benzoyl]-4-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78778505
• LogD (pH = 7.4): -0.68316984
• Log P: -0.7726787
• Molar Refractivity: 116.0544 cm^3
• Polarizability: 39.5307 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.13
• LOG S: -3.1
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4