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

• ChemBase ID: 577520
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C21H31N7O2/c1-17-5-10-26(11-6-17)14-20-23-24-25-28(20)15-21(29)27-12-7-19(8-13-27)30-16-18-4-2-3-9-22-18/h2-4,9,17,19H,5-8,10-16H2,1H3
• InChIKey: OHBJKPQMIPGXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 2-({[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-4-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.7850489
• LogD (pH = 7.4): 0.13113067
• Log P: 0.17251165
• Molar Refractivity: 126.2041 cm^3
• Polarizability: 43.70135 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.51
• LOG S: -2.12
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7