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

• ChemBase ID: 408304
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)nnsc1
• Canonical SMILES: O=C(c1csnn1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H18N4O3S/c21-16(13-10-24-19-18-13)20-5-1-2-12(9-20)17-11-3-4-14-15(8-11)23-7-6-22-14/h3-4,8,10,12,17H,1-2,5-7,9H2
• InChIKey: BTEAFMYCUAVNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3258073
• LogD (pH = 7.4): 1.4963473
• Log P: 1.4990222
• Molar Refractivity: 91.3072 cm^3
• Polarizability: 33.728394 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -3.68
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3