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

• ChemBase ID: 573464
• Molecular Formular: C17H27N9O
• Molecular Mass: 373.45598
• Monoisotopic Mass: 373.23385653
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCC1)Cn1cnnn1
• InChI: InChI=1S/C17H27N9O/c1-23-15(11-24-7-3-2-4-8-24)19-20-17(23)14-5-9-25(10-6-14)16(27)12-26-13-18-21-22-26/h13-14H,2-12H2,1H3
• InChIKey: FPXLYNYXBXTHMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.538095
• LogD (pH = 7.4): -1.2452582
• Log P: -1.1264448
• Molar Refractivity: 115.5511 cm^3
• Polarizability: 37.967926 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.22
• LOG S: -3.42
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5