1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-ethylpentan-1-one

• ChemBase ID: 518663
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)CC(CC)CC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCC(CC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H30N2O3/c1-3-15(4-2)12-20(23)22-9-5-6-17(14-22)21-16-7-8-18-19(13-16)25-11-10-24-18/h7-8,13,15,17,21H,3-6,9-12,14H2,1-2H3
• InChIKey: YURWVBLSLVJMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-ethylpentan-1-one
• IUPAC Traditional name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-ethylpentan-1-one
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-ethylpentanoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8598711
• LogD (pH = 7.4): 2.9895873
• Log P: 2.991521
• Molar Refractivity: 99.6892 cm^3
• Polarizability: 38.354076 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.5
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6