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

• ChemBase ID: 533342
• Molecular Formular: C22H26N4S
• Molecular Mass: 378.53364
• Monoisotopic Mass: 378.18781785
• SMILES: n1(c2nccs2)c(CN2CC(N3Cc4c(CC3)cccc4)CCC2)ccc1
• Canonical SMILES: C1CN(CC(C1)N1CCc2c(C1)cccc2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C22H26N4S/c1-2-6-19-15-25(13-9-18(19)5-1)20-7-3-11-24(16-20)17-21-8-4-12-26(21)22-23-10-14-27-22/h1-2,4-6,8,10,12,14,20H,3,7,9,11,13,15-17H2
• InChIKey: DLNLHSRAQVEPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[1-(1,3-thiazol-2-yl)-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): 1.4093367
• LogD (pH = 7.4): 3.2018383
• Log P: 4.387776
• Molar Refractivity: 122.0648 cm^3
• Polarizability: 43.104492 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: 3.97
• LOG S: -3.05
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4