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

• ChemBase ID: 390949
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)sc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(s1)cccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H22N2O3S/c25-22(21-12-15-4-1-2-6-20(15)28-21)24-9-3-5-17(14-24)23-16-7-8-18-19(13-16)27-11-10-26-18/h1-2,4,6-8,12-13,17,23H,3,5,9-11,14H2
• InChIKey: BWPBCUGSMCOSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.359678
• LogD (pH = 7.4): 3.5302234
• Log P: 3.5328984
• Molar Refractivity: 110.5054 cm^3
• Polarizability: 42.862804 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: 4.22
• LOG S: -5.51
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3