1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase ID: 504432
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c12c(nsn1)ccc(c2)CN1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCCO2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H22N4O2S/c1-2-16(21-15-4-6-19-20(11-15)26-9-8-25-19)13-24(7-1)12-14-3-5-17-18(10-14)23-27-22-17/h3-6,10-11,16,21H,1-2,7-9,12-13H2
• InChIKey: LQECSAULNJCIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• Synonyms: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.97583556
• LogD (pH = 7.4): 2.7196276
• Log P: 3.3114676
• Molar Refractivity: 107.5345 cm^3
• Polarizability: 41.675526 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: 4.07
• LOG S: -3.86
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4