methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase ID: 383318
• Molecular Formular: C26H31N3O2S
• Molecular Mass: 449.60824
• Monoisotopic Mass: 449.21369825
• SMILES: N1(C(=O)c2sccc2)CC(COc2ccc(CN(CCc3ncccc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccs1)CCc1ccccn1
• InChI: InChI=1S/C26H31N3O2S/c1-28(16-13-23-7-2-3-14-27-23)18-21-9-11-24(12-10-21)31-20-22-6-4-15-29(19-22)26(30)25-8-5-17-32-25/h2-3,5,7-12,14,17,22H,4,6,13,15-16,18-20H2,1H3
• InChIKey: KZTGDIIYCQAUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC Traditional name: methyl[2-(pyridin-2-yl)ethyl][(4-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• Synonyms: N-methyl-2-(2-pyridinyl)-N-(4-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9472392
• LogD (pH = 7.4): 2.5888383
• Log P: 4.1051702
• Molar Refractivity: 129.6987 cm^3
• Polarizability: 49.926918 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.36
• LOG S: -4.87
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9