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

• ChemBase ID: 568607
• Molecular Formular: C21H34N2O3S
• Molecular Mass: 394.57126
• Monoisotopic Mass: 394.22901396
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCCOC)CC1)C1OCCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C21H34N2O3S/c1-25-15-11-22-21(24)8-5-17-9-12-23(13-10-17)16-18-6-7-20(27-18)19-4-2-3-14-26-19/h6-7,17,19H,2-5,8-16H2,1H3,(H,22,24)
• InChIKey: WXRCXUJDGOPTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-3-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.768315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2857053
• LogD (pH = 7.4): 1.377898
• Log P: 2.821912
• Molar Refractivity: 109.9744 cm^3
• Polarizability: 42.952564 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.97
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8