N-(2H-1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine

• ChemBase ID: 615001
• Molecular Formular: C21H23N3O3S
• Molecular Mass: 397.49062
• Monoisotopic Mass: 397.14601261
• SMILES: n1c(oc(c1CN1CC(Nc2cc3c(OCO3)cc2)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2)c1cccs1
• InChI: InChI=1S/C21H23N3O3S/c1-14-17(23-21(27-14)20-5-3-9-28-20)12-24-8-2-4-16(11-24)22-15-6-7-18-19(10-15)26-13-25-18/h3,5-7,9-10,16,22H,2,4,8,11-13H2,1H3
• InChIKey: HAXVWSMIBRKVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3598895
• LogD (pH = 7.4): 2.9762678
• Log P: 3.3027825
• Molar Refractivity: 119.19 cm^3
• Polarizability: 42.07377 Å^3
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -4.18
• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 5