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

• ChemBase ID: 337444
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC(CC1)c1ccncc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H33N7O/c1-18-6-13-27(14-7-18)17-21-24-25-26-29(21)12-2-3-22(30)28-15-8-20(9-16-28)19-4-10-23-11-5-19/h4-5,10-11,18,20H,2-3,6-9,12-17H2,1H3
• InChIKey: KWIHNQQJRSRWRB-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-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• Synonyms: 4-[1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-4-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.34879804
• LogD (pH = 7.4): 1.0754957
• Log P: 1.2022437
• Molar Refractivity: 129.8782 cm^3
• Polarizability: 44.832397 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.52
• LOG S: -2.61
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7