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

• ChemBase ID: 681593
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: c1(scc(c1)CN1CCC(CCC(=O)NCC2OCCC2)CC1)C(=O)C
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H30N2O3S/c1-15(23)19-11-17(14-26-19)13-22-8-6-16(7-9-22)4-5-20(24)21-12-18-3-2-10-25-18/h11,14,16,18H,2-10,12-13H2,1H3,(H,21,24)
• InChIKey: GSAMCJWHANLSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.831485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1893419
• LogD (pH = 7.4): 1.4952691
• Log P: 1.9267747
• Molar Refractivity: 104.425 cm^3
• Polarizability: 40.494225 Å^3
• Polar Surface Area: 58.64 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: 1.98
• LOG S: -3.25
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8