N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 480386
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cccnc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N6O3/c27-20(22-15-3-4-18-19(10-15)29-13-28-18)25-8-5-16(6-9-25)26-12-17(23-24-26)14-2-1-7-21-11-14/h1-4,7,10-12,16H,5-6,8-9,13H2,(H,22,27)
• InChIKey: VMEBXNSTIJXJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6058939
• LogD (pH = 7.4): 1.6200812
• Log P: 1.6202662
• Molar Refractivity: 116.5467 cm^3
• Polarizability: 41.04066 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -2.46
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3