3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 382947
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(nccc1)N)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O2/c1-20(11-15-5-6-17-18(10-15)25-14-24-17)7-3-9-23(13-20)12-16-4-2-8-22-19(16)21/h2,4-6,8,10H,3,7,9,11-14H2,1H3,(H2,21,22)
• InChIKey: OHMCUNHPVABKFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24235064
• LogD (pH = 7.4): 2.0097542
• Log P: 3.2574477
• Molar Refractivity: 98.9323 cm^3
• Polarizability: 38.076958 Å^3
• Polar Surface Area: 60.61 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: 3.53
• LOG S: -4.02
• Polar Surface Area: 60.61 Å^2
• Rotatable Bonds: 4