N-(2H-1,3-benzodioxol-5-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine

• ChemBase ID: 383391
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(Cc2nc(ccc2)C)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O2/c1-14-4-2-5-16(20-14)11-22-9-3-6-17(12-22)21-15-7-8-18-19(10-15)24-13-23-18/h2,4-5,7-8,10,17,21H,3,6,9,11-13H2,1H3
• InChIKey: UBKFTMIVLUBENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(6-methylpyridin-2-yl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20789963
• LogD (pH = 7.4): 1.8744015
• Log P: 2.2731092
• Molar Refractivity: 93.774 cm^3
• Polarizability: 36.235813 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.05
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4