4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(4-phenylpiperidin-1-yl)butan-1-one

• ChemBase ID: 425783
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H34N6O/c1-19-9-14-27(15-10-19)18-22-24-25-26-29(22)13-5-8-23(30)28-16-11-21(12-17-28)20-6-3-2-4-7-20/h2-4,6-7,19,21H,5,8-18H2,1H3
• InChIKey: AJXRAEWGXVHCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(4-phenylpiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-(4-phenylpiperidin-1-yl)butan-1-one
• Synonyms: 4-methyl-1-({1-[4-oxo-4-(4-phenyl-1-piperidinyl)butyl]-1H-tetrazol-5-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9840158
• LogD (pH = 7.4): 2.2948842
• Log P: 2.4199162
• Molar Refractivity: 132.0351 cm^3
• Polarizability: 45.726242 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.02
• LOG S: -3.52
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7