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

• ChemBase ID: 666723
• Molecular Formular: C21H31N7O2
• Molecular Mass: 413.51654
• Monoisotopic Mass: 413.25392327
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H31N7O2/c1-17-6-10-26(11-7-17)14-20-23-24-25-28(20)15-21(29)27-9-3-5-19(13-27)30-16-18-4-2-8-22-12-18/h2,4,8,12,17,19H,3,5-7,9-11,13-16H2,1H3
• InChIKey: LYJLLSUTCULGEV-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-[3-(pyridin-3-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-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-({[1-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.46112624
• LogD (pH = 7.4): 0.50633985
• Log P: 0.5484427
• Molar Refractivity: 126.5055 cm^3
• Polarizability: 43.70025 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: 1.63
• LOG S: -1.71
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7