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

• ChemBase ID: 787870
• Molecular Formular: C18H20N4S
• Molecular Mass: 324.4432
• Monoisotopic Mass: 324.14086766
• SMILES: n1(c2nccs2)c(CN2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H20N4S/c1-2-17(22(10-1)18-20-9-13-23-18)14-21-11-5-16(6-12-21)15-3-7-19-8-4-15/h1-4,7-10,13,16H,5-6,11-12,14H2
• InChIKey: ZTLCUAXJTGRVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)pyridine
• IUPAC Traditional name: 4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)pyridine
• Synonyms: 4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33640182
• LogD (pH = 7.4): 2.2254312
• Log P: 3.1927218
• Molar Refractivity: 103.541 cm^3
• Polarizability: 35.87481 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -1.5
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4