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

• ChemBase ID: 513559
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2nnnc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C18H22N8O/c27-17(5-10-26-14-21-22-23-26)24-8-3-16(4-9-24)18-20-7-11-25(18)13-15-2-1-6-19-12-15/h1-2,6-7,11-12,14,16H,3-5,8-10,13H2
• InChIKey: ZRQMSCUKMZHXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1158731
• LogD (pH = 7.4): -0.3179421
• Log P: -0.2871091
• Molar Refractivity: 112.4783 cm^3
• Polarizability: 37.51014 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: -0.34
• LOG S: -1.59
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6