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

• ChemBase ID: 582772
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N4O3S/c1-11-16(25-20-19-11)17(22)21-6-2-3-13(10-21)18-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9,13,18H,2-3,6-8,10H2,1H3
• InChIKey: LBWVSBGSPLYVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2037611
• LogD (pH = 7.4): 1.3743064
• Log P: 1.3769815
• Molar Refractivity: 96.0548 cm^3
• Polarizability: 35.480434 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: 1.51
• LOG S: -3.88
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3