2-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 477939
• Molecular Formular: C24H28N4
• Molecular Mass: 372.50592
• Monoisotopic Mass: 372.23139692
• SMILES: n1(c(CN2CC(N3Cc4c(CC3)cccc4)CCC2)ccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28N4/c1-2-8-21-17-27(16-12-20(21)7-1)22-9-5-14-26(18-22)19-23-10-6-15-28(23)24-11-3-4-13-25-24/h1-4,6-8,10-11,13,15,22H,5,9,12,14,16-19H2
• InChIKey: UUSKQTVIQULQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2831376
• LogD (pH = 7.4): 3.0247076
• Log P: 4.4215183
• Molar Refractivity: 125.5397 cm^3
• Polarizability: 44.475937 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.16
• LOG S: -3.31
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4