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

• ChemBase ID: 853856
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(n(nnn1)CCCC(=O)N1CCCCCCC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCCCCCC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H32N6O/c29-22(27-13-6-2-1-3-7-14-27)11-8-15-28-21(23-24-25-28)18-26-16-12-19-9-4-5-10-20(19)17-26/h4-5,9-10H,1-3,6-8,11-18H2
• InChIKey: AKXWYGWTQGYCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0610434
• LogD (pH = 7.4): 2.3853166
• Log P: 2.5152068
• Molar Refractivity: 127.8251 cm^3
• Polarizability: 43.80473 Å^3
• Polar Surface Area: 67.15 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: 3.07
• LOG S: -2.68
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6