N-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase ID: 325568
• Molecular Formular: C21H22N6O3
• Molecular Mass: 406.43778
• Monoisotopic Mass: 406.17533859
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(Nc3cc4c(OCO4)cc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H22N6O3/c28-21(16-5-3-15(4-6-16)11-27-13-22-24-25-27)26-9-1-2-18(12-26)23-17-7-8-19-20(10-17)30-14-29-19/h3-8,10,13,18,23H,1-2,9,11-12,14H2
• InChIKey: MUPWGQBYOQOPLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.6058131
• LogD (pH = 7.4): 1.7365235
• Log P: 1.7384742
• Molar Refractivity: 124.2799 cm^3
• Polarizability: 41.30191 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.12
• LOG S: -3.14
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 5