N-methyl-N-(2-phenylethyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase ID: 528185
• Molecular Formular: C22H28N4S
• Molecular Mass: 380.54952
• Monoisotopic Mass: 380.20346792
• SMILES: n1(c2nccs2)c(CN2CC(N(CCc3ccccc3)C)CCC2)ccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccn1c1nccs1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4S/c1-24(15-11-19-7-3-2-4-8-19)20-9-5-13-25(17-20)18-21-10-6-14-26(21)22-23-12-16-27-22/h2-4,6-8,10,12,14,16,20H,5,9,11,13,15,17-18H2,1H3
• InChIKey: NETWOUXYBCPMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenylethyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-methyl-N-(2-phenylethyl)-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• Synonyms: N-methyl-N-(2-phenylethyl)-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1099759
• LogD (pH = 7.4): 2.4008133
• Log P: 4.6365485
• Molar Refractivity: 123.5102 cm^3
• Polarizability: 43.843414 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.51
• LOG S: -3.14
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7