4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one

• ChemBase ID: 368217
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(CC1)cccc2)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-19(24-9-7-16-4-1-2-5-17(16)14-24)6-3-8-25-18(20-21-22-25)15-23-10-12-27-13-11-23/h1-2,4-5H,3,6-15H2
• InChIKey: XHMIWKIFTYNCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)butan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: 2-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.50894433
• LogD (pH = 7.4): 0.55656075
• Log P: 0.5572029
• Molar Refractivity: 115.5556 cm^3
• Polarizability: 39.068577 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.47
• LOG S: -0.85
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6