1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 721815
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H27N7O2/c1-14(2)25(3)12-18-22-23-24-27(18)13-19(28)26-10-8-15(9-11-26)20-21-16-6-4-5-7-17(16)29-20/h4-7,14-15H,8-13H2,1-3H3
• InChIKey: BVAAIZIDEKDQJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: N-[(1-{2-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.056555253
• LogD (pH = 7.4): 0.94508266
• Log P: 0.9984372
• Molar Refractivity: 121.1739 cm^3
• Polarizability: 42.59328 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.99
• LOG S: -1.84
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 5