3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 498580
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c12cc(NC3CN(CCC(=O)NC(C)C)CCC3)ccc1OCCO2
• Canonical SMILES: CC(NC(=O)CCN1CCCC(C1)Nc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H29N3O3/c1-14(2)20-19(23)7-9-22-8-3-4-16(13-22)21-15-5-6-17-18(12-15)25-11-10-24-17/h5-6,12,14,16,21H,3-4,7-11,13H2,1-2H3,(H,20,23)
• InChIKey: JNHQPIATOFMEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-N-isopropylpropanamide
• Synonyms: 3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.804854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7406564
• LogD (pH = 7.4): -0.065984674
• Log P: 1.348478
• Molar Refractivity: 99.1098 cm^3
• Polarizability: 38.042152 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.83
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6