N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 505537
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: n1c(sc2c1cc(C(=O)N1CC(Nc3cc4c(OCCO4)cc3)CCC1)cc2)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H23N3O3S/c1-14-23-18-11-15(4-7-21(18)29-14)22(26)25-8-2-3-17(13-25)24-16-5-6-19-20(12-16)28-10-9-27-19/h4-7,11-12,17,24H,2-3,8-10,13H2,1H3
• InChIKey: LAVBATCEIXWHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6143265
• LogD (pH = 7.4): 2.7850478
• Log P: 2.787725
• Molar Refractivity: 112.8926 cm^3
• Polarizability: 43.738075 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -5.61
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3