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

• ChemBase ID: 757312
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H26N2O4S/c1-15-8-13-29-21(15)22(26)24-9-6-16(7-10-24)2-5-20(25)23-17-3-4-18-19(14-17)28-12-11-27-18/h3-4,8,13-14,16H,2,5-7,9-12H2,1H3,(H,23,25)
• InChIKey: AEIZUZPJHPPIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3512561
• LogD (pH = 7.4): 3.3512561
• Log P: 3.3512561
• Molar Refractivity: 113.6536 cm^3
• Polarizability: 42.728157 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: 3.08
• LOG S: -5.86
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5