(2S)-1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 793913
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(nnnc1)[C@H](C(=O)N1CCC(c2n(ccn2)Cc2ccccc2)CC1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-15(26-14-21-22-23-26)19(27)24-10-7-17(8-11-24)18-20-9-12-25(18)13-16-5-3-2-4-6-16/h2-6,9,12,14-15,17H,7-8,10-11,13H2,1H3/t15-/m0/s1
• InChIKey: IHCNUMUXUDTNOR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: (2S)-1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6010343
• LogD (pH = 7.4): 1.2341775
• Log P: 1.2623148
• Molar Refractivity: 114.4297 cm^3
• Polarizability: 38.384087 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -3.0
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5