3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 579230
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCn2nnnc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCn1nnnc1C
• InChI: InChI=1S/C19H24N8O/c1-15-22-23-24-27(15)11-6-18(28)25-10-2-3-17(14-25)19-21-9-12-26(19)13-16-4-7-20-8-5-16/h4-5,7-9,12,17H,2-3,6,10-11,13-14H2,1H3
• InChIKey: MDXFZUJUDGLSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 4-[(2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9237968
• LogD (pH = 7.4): -0.039817933
• Log P: -0.008136903
• Molar Refractivity: 116.765 cm^3
• Polarizability: 39.26518 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.57
• LOG S: -1.5
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6