1'-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase ID: 596588
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-26-24-20(23-25-26)17-6-8-18(9-7-17)21(28)27-14-12-22(13-15-27)11-10-16-4-2-3-5-19(16)22/h2-9H,10-15H2,1H3
• InChIKey: JFBXSPNFKGKRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC Traditional name: 1'-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• Synonyms: 1'-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0879965
• LogD (pH = 7.4): 4.0879965
• Log P: 4.0879965
• Molar Refractivity: 132.0077 cm^3
• Polarizability: 41.200512 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.27
• LOG S: -4.71
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2