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

• ChemBase ID: 839292
• Molecular Formular: C22H33N7O
• Molecular Mass: 411.54372
• Monoisotopic Mass: 411.27465871
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2ncccc2)CCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C22H33N7O/c1-18-10-15-27(16-11-18)17-21-24-25-26-29(21)14-6-9-22(30)28-13-5-3-8-20(28)19-7-2-4-12-23-19/h2,4,7,12,18,20H,3,5-6,8-11,13-17H2,1H3
• InChIKey: LVGXJLOYVMPZPX-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-[2-(pyridin-2-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-[2-(pyridin-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: 2-[1-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-2-piperidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34914804
• LogD (pH = 7.4): 1.6741071
• Log P: 1.7993219
• Molar Refractivity: 129.0703 cm^3
• Polarizability: 44.83143 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: 1.67
• LOG S: -3.56
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7