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

• ChemBase ID: 439712
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: n1(c2nccs2)c(ccc1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cccn1c1nccs1
• InChI: InChI=1S/C21H26N4OS/c1-26-20-8-2-5-17(13-20)15-24-10-3-6-18(16-24)23-14-19-7-4-11-25(19)21-22-9-12-27-21/h2,4-5,7-9,11-13,18,23H,3,6,10,14-16H2,1H3
• InChIKey: CGXYHEKONHLEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.123674266
• LogD (pH = 7.4): 2.0489945
• Log P: 3.807168
• Molar Refractivity: 119.9237 cm^3
• Polarizability: 42.73703 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -2.96
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6