2-({4-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 596368
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1nnn(c1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O3/c1-27-19-11-21-20(28-14-29-21)10-17(19)18-13-26(24-23-18)16-5-8-25(9-6-16)12-15-4-2-3-7-22-15/h2-4,7,10-11,13,16H,5-6,8-9,12,14H2,1H3
• InChIKey: WJAFRZRQXKUNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 2-({4-[4-(6-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• Synonyms: 2-({4-[4-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.08581842
• LogD (pH = 7.4): 1.7455834
• Log P: 2.1339467
• Molar Refractivity: 117.6973 cm^3
• Polarizability: 42.65604 Å^3
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.43
• LOG S: -0.98
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 5