3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 785921
• Molecular Formular: C24H33N3OS
• Molecular Mass: 411.60332
• Monoisotopic Mass: 411.23443369
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C24H33N3OS/c28-24(26-17-20-4-3-13-25-16-20)10-7-19-11-14-27(15-12-19)18-22-8-9-23(29-22)21-5-1-2-6-21/h3-4,8-9,13,16,19,21H,1-2,5-7,10-12,14-15,17-18H2,(H,26,28)
• InChIKey: LXIDOJXPPWYKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88674366
• LogD (pH = 7.4): 2.429259
• Log P: 4.260199
• Molar Refractivity: 119.6749 cm^3
• Polarizability: 46.490845 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -5.41
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8