N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine

• ChemBase ID: 325899
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1csc2c1CCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H26N2O3S/c25-22(18-14-28-21-6-2-1-5-17(18)21)24-9-3-4-16(13-24)23-15-7-8-19-20(12-15)27-11-10-26-19/h7-8,12,14,16,23H,1-6,9-11,13H2
• InChIKey: WHCSYYAALQMAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7163436
• LogD (pH = 7.4): 3.8868947
• Log P: 3.88957
• Molar Refractivity: 111.9073 cm^3
• Polarizability: 41.83705 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.41
• LOG S: -6.0
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3