[(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 748577
• Molecular Formular: C23H30N4S
• Molecular Mass: 394.5761
• Monoisotopic Mass: 394.21911798
• SMILES: n1(c2nccs2)c(CN(CC2CCN(CC2)C)CCc2ccccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)CN(Cc1cccn1c1nccs1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4S/c1-25-14-9-21(10-15-25)18-26(16-11-20-6-3-2-4-7-20)19-22-8-5-13-27(22)23-24-12-17-28-23/h2-8,12-13,17,21H,9-11,14-16,18-19H2,1H3
• InChIKey: YNEXKUXUOMJTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(1-methylpiperidin-4-yl)methyl](2-phenylethyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-[(1-methyl-4-piperidinyl)methyl]-2-phenyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1141586
• LogD (pH = 7.4): 0.23792827
• Log P: 4.639746
• Molar Refractivity: 128.549 cm^3
• Polarizability: 45.688255 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.3
• LOG S: -3.88
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 8