1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 683211
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1cnnn1
• InChI: InChI=1S/C22H23N5O2/c28-20(10-12-27-14-23-24-25-27)26-11-2-4-17(13-26)22(29)19-9-8-16-7-6-15-3-1-5-18(19)21(15)16/h1,3,5,8-9,14,17H,2,4,6-7,10-13H2
• InChIKey: DOLNIBUVRDYFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310713
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2439678
• LogD (pH = 7.4): 2.243968
• Log P: 2.243968
• Molar Refractivity: 122.7096 cm^3
• Polarizability: 42.392345 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -3.02
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 5