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

• ChemBase ID: 553714
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O3/c26-20(21-15-5-6-18-19(11-15)28-13-27-18)24-9-7-16(8-10-24)25-12-17(22-23-25)14-3-1-2-4-14/h5-6,11-12,14,16H,1-4,7-10,13H2,(H,21,26)
• InChIKey: HZAWJMFUYIAIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6051629
• LogD (pH = 7.4): 2.6051662
• Log P: 2.6051667
• Molar Refractivity: 115.1321 cm^3
• Polarizability: 39.415295 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 3