4-{4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-1,2,3-triazol-1-yl}-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 833135
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: n1n(cc(n1)C(Cc1cc2c(OCO2)cc1)C)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)C(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H27N5O3/c1-3-21-20(26)24-8-6-16(7-9-24)25-12-17(22-23-25)14(2)10-15-4-5-18-19(11-15)28-13-27-18/h4-5,11-12,14,16H,3,6-10,13H2,1-2H3,(H,21,26)
• InChIKey: KCTILQZFODTRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1H-1,2,3-triazol-1-yl}-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-{4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1,2,3-triazol-1-yl}-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-{4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-1,2,3-triazol-1-yl}-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0973635
• LogD (pH = 7.4): 2.0973673
• Log P: 2.0973673
• Molar Refractivity: 115.6185 cm^3
• Polarizability: 40.070965 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -4.49
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5