3-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase ID: 548302
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-20(14-3-4-18-19(10-14)28-13-27-18)24-8-5-16(6-9-24)25-12-17(22-23-25)15-2-1-7-21-11-15/h1-4,7,10-12,16H,5-6,8-9,13H2
• InChIKey: BJWDGIMNRKNMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5523691
• LogD (pH = 7.4): 1.566557
• Log P: 1.5667417
• Molar Refractivity: 112.0854 cm^3
• Polarizability: 39.69404 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.53
• LOG S: -2.4
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4