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

• ChemBase ID: 406218
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(cco1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: C1CN(CC(C1)Nc1ccc2c(c1)OCO2)Cc1nocc1
• InChI: InChI=1S/C16H19N3O3/c1-2-13(9-19(6-1)10-14-5-7-22-18-14)17-12-3-4-15-16(8-12)21-11-20-15/h3-5,7-8,13,17H,1-2,6,9-11H2
• InChIKey: KXJMZUDVALLNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -1.89

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14701214
• LogD (pH = 7.4): 1.5572548
• Log P: 1.7239568
• Molar Refractivity: 82.7814 cm^3
• Polarizability: 31.372799 Å^3
• Polar Surface Area: 59.76 Å^2