2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide

• ChemBase ID: 574976
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1(c(nnn1)N)CC(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Cn1nnnc1N
• InChI: InChI=1S/C18H25N7O/c1-23(17(26)12-25-18(19)20-21-22-25)15-7-4-8-24(11-15)16-9-13-5-2-3-6-14(13)10-16/h2-3,5-6,15-16H,4,7-12H2,1H3,(H2,19,20,22)
• InChIKey: BMPJILABUIYIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylacetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2044842
• LogD (pH = 7.4): -0.55371064
• Log P: 0.9234275
• Molar Refractivity: 112.9862 cm^3
• Polarizability: 37.51617 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.78
• LOG S: -2.46
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 4