N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(pyridin-2-ylmethyl)piperidin-3-amine

• ChemBase ID: 543247
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(Cc2ncccc2)CC(NCc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C1CN(CC(C1)NCc1ccc2c(c1)OCCO2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-2-8-21-17(4-1)14-23-9-3-5-18(15-23)22-13-16-6-7-19-20(12-16)25-11-10-24-19/h1-2,4,6-8,12,18,22H,3,5,9-11,13-15H2
• InChIKey: MAEZVGZEZOWKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1627218
• LogD (pH = 7.4): 0.2110562
• Log P: 2.1172087
• Molar Refractivity: 97.4272 cm^3
• Polarizability: 38.545162 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -2.32
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5