1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 368401
• Molecular Formular: C23H27N7O2
• Molecular Mass: 433.50618
• Monoisotopic Mass: 433.22262314
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N7O2/c31-23(29-12-8-20(9-13-29)32-21-6-3-10-24-14-21)17-30-22(25-26-27-30)16-28-11-7-18-4-1-2-5-19(18)15-28/h1-6,10,14,20H,7-9,11-13,15-17H2
• InChIKey: YRPBOPFMEITTOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-3-yloxy)piperidin-1-yl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• Synonyms: 2-[(1-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.25397354
• LogD (pH = 7.4): 0.6765497
• Log P: 0.68456817
• Molar Refractivity: 132.854 cm^3
• Polarizability: 45.82701 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.49
• LOG S: -2.09
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 6