N-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-amine

• ChemBase ID: 430862
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12c(nsn1)ccc(c2)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C1CC(CN(C1)Cc1ccc2c(c1)nsn2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O2S/c1-2-15(20-14-4-6-18-19(9-14)25-12-24-18)11-23(7-1)10-13-3-5-16-17(8-13)22-26-21-16/h3-6,8-9,15,20H,1-2,7,10-12H2
• InChIKey: NRQOCFBRVZBJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1019018
• LogD (pH = 7.4): 2.842369
• Log P: 3.4215686
• Molar Refractivity: 102.344 cm^3
• Polarizability: 39.831646 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -3.22
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4