3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase ID: 534585
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(Cc3cc4c(OCO4)cc3)(CCC1)C)c2
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C20H21N5O3/c1-20(10-14-3-5-16-17(9-14)28-13-27-16)7-2-8-24(12-20)19(26)15-4-6-18-21-22-23-25(18)11-15/h3-6,9,11H,2,7-8,10,12-13H2,1H3
• InChIKey: HVHSCSGXSVOODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• Synonyms: 6-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8958707
• LogD (pH = 7.4): 2.895871
• Log P: 2.895871
• Molar Refractivity: 114.4972 cm^3
• Polarizability: 38.627834 Å^3
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -4.41
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3