3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide

• ChemBase ID: 819477
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1ccc(cc1)OCCNC(=O)c1c(ccs1)C
• Canonical SMILES: O=C(c1sccc1C)NCCOc1ccc(cc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H29N3O2S/c1-19-11-16-31-24(19)25(29)27-13-15-30-22-9-7-20(8-10-22)18-28-14-3-2-6-23(28)21-5-4-12-26-17-21/h4-5,7-12,16-17,23H,2-3,6,13-15,18H2,1H3,(H,27,29)
• InChIKey: SXEGUXIMHUOATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-(4-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)ethyl]thiophene-2-carboxamide
• Synonyms: 3-methyl-N-[2-(4-{[2-(3-pyridinyl)-1-piperidinyl]methyl}phenoxy)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7679408
• LogD (pH = 7.4): 3.5403945
• Log P: 4.4762454
• Molar Refractivity: 125.327 cm^3
• Polarizability: 48.07351 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -5.53
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8