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

• ChemBase ID: 427771
• Molecular Formular: C20H29N5O2S
• Molecular Mass: 403.54156
• Monoisotopic Mass: 403.20419619
• SMILES: n1(c2nccs2)c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H29N5O2S/c1-2-27-20(26)24-12-10-23(11-13-24)17-5-3-8-22(15-17)16-18-6-4-9-25(18)19-21-7-14-28-19/h4,6-7,9,14,17H,2-3,5,8,10-13,15-16H2,1H3
• InChIKey: QXOZWPLWSWGTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18183823
• LogD (pH = 7.4): 1.5986043
• Log P: 2.6735272
• Molar Refractivity: 120.8361 cm^3
• Polarizability: 42.86621 Å^3
• Polar Surface Area: 53.84 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: 3.27
• LOG S: -2.8
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4