3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 775759
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(C(=O)N2C(Cc3c(C2)cccc3)(C)C)nnn(c1)CC1CNCCC1
• Canonical SMILES: O=C(N1Cc2ccccc2CC1(C)C)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C20H27N5O/c1-20(2)10-16-7-3-4-8-17(16)13-25(20)19(26)18-14-24(23-22-18)12-15-6-5-9-21-11-15/h3-4,7-8,14-15,21H,5-6,9-13H2,1-2H3
• InChIKey: DKOQJXSQBVPSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 3,3-dimethyl-2-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-1,4-dihydroisoquinoline
• Synonyms: 3,3-dimethyl-2-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.919535
• LogD (pH = 7.4): -0.4487293
• Log P: 2.3115017
• Molar Refractivity: 113.673 cm^3
• Polarizability: 38.936916 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.6
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3