3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase ID: 644130
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(c1c(nccc1)NC)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c1-20-18-15(3-2-6-21-18)19(24)23-9-7-22(8-10-23)12-14-4-5-16-17(11-14)26-13-25-16/h2-6,11H,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: RTHYZQDGAPYJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC Traditional name: 3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-methylpyridin-2-amine
• Synonyms: 3-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-N-methyl-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.860643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1331093
• LogD (pH = 7.4): 1.9424338
• Log P: 1.9656277
• Molar Refractivity: 99.7098 cm^3
• Polarizability: 37.31978 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -1.97
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3