1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 366009
• Molecular Formular: C20H28ClN7O2
• Molecular Mass: 433.93502
• Monoisotopic Mass: 433.19930085
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N1CCN(c2c(Cl)cccc2)CC1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C20H28ClN7O2/c1-15-11-25(12-16(2)30-15)13-19-22-23-24-28(19)14-20(29)27-9-7-26(8-10-27)18-6-4-3-5-17(18)21/h3-6,15-16H,7-14H2,1-2H3/t15-,16+
• InChIKey: OXCUJMFGFDOUIZ-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (2R*,6S*)-4-[(1-{2-[4-(2-chlorophenyl)-1-piperazinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.3824126
• LogD (pH = 7.4): 1.4417897
• Log P: 1.4426018
• Molar Refractivity: 128.37 cm^3
• Polarizability: 43.9698 Å^3
• Polar Surface Area: 79.62 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: 1.68
• LOG S: -2.23
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5