N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 692126
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H24N2O4S/c24-20(22-17-2-3-18-19(13-17)27-11-10-26-18)4-1-15-5-8-23(9-6-15)21(25)16-7-12-28-14-16/h2-3,7,12-15H,1,4-6,8-11H2,(H,22,24)
• InChIKey: CYEBVKXSFSLQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7053952
• LogD (pH = 7.4): 2.7053955
• Log P: 2.7053955
• Molar Refractivity: 108.8283 cm^3
• Polarizability: 40.97024 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -5.55
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5