1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 516299
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c(o1)cccc2)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H25N7O2/c28-19(14-27-18(22-23-24-27)13-25-9-3-4-10-25)26-11-5-6-15(12-26)20-21-16-7-1-2-8-17(16)29-20/h1-2,7-8,15H,3-6,9-14H2
• InChIKey: OYMPBJZCZLWIQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 2-(1-{[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetyl}piperidin-3-yl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.10931631
• LogD (pH = 7.4): 0.7506509
• Log P: 0.7867592
• Molar Refractivity: 119.3935 cm^3
• Polarizability: 41.869694 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.78
• LOG S: -3.6
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 5