N-[(3-methyloxetan-3-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide

• ChemBase ID: 428239
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC1(COC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1(C)COC1
• InChI: InChI=1S/C17H30N6O2/c1-14-5-8-22(9-6-14)10-15-19-20-21-23(15)7-3-4-16(24)18-11-17(2)12-25-13-17/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: BQARQFIPIPLKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methyloxetan-3-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanamide
• IUPAC Traditional name: N-[(3-methyloxetan-3-yl)methyl]-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanamide
• Synonyms: N-[(3-methyl-3-oxetanyl)methyl]-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2883841
• LogD (pH = 7.4): 0.022484107
• Log P: 0.14751615
• Molar Refractivity: 108.5344 cm^3
• Polarizability: 36.86224 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.07
• LOG S: -1.19
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8