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

• ChemBase ID: 736386
• Molecular Formular: C21H34N2O2S
• Molecular Mass: 378.57186
• Monoisotopic Mass: 378.23409934
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCCOC)CC1)C1CCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H34N2O2S/c1-25-15-12-22-21(24)9-6-17-10-13-23(14-11-17)16-19-7-8-20(26-19)18-4-2-3-5-18/h7-8,17-18H,2-6,9-16H2,1H3,(H,22,24)
• InChIKey: XAYWUSLTOFKDQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.895469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4055066
• LogD (pH = 7.4): 1.8764966
• Log P: 3.7064228
• Molar Refractivity: 108.2627 cm^3
• Polarizability: 42.17247 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -4.5
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8