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

• ChemBase ID: 845976
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O3/c26-21(20-16-5-1-2-6-17(16)23-24-20)25-9-3-4-15(13-25)22-14-7-8-18-19(12-14)28-11-10-27-18/h1-2,5-8,12,15,22H,3-4,9-11,13H2,(H,23,24)
• InChIKey: MFZGPDJNBQNNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0601232
• LogD (pH = 7.4): 2.2299967
• Log P: 2.2333465
• Molar Refractivity: 107.0243 cm^3
• Polarizability: 41.004723 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -5.12
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 3