2-{4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 538144
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O4/c19-5-7-23-10-14(20-21-23)18(25)22-6-1-2-13(9-22)17(24)12-3-4-15-16(8-12)27-11-26-15/h3-4,8,10,13H,1-2,5-7,9,11,19H2
• InChIKey: MWMPVSAHNCLNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: (1-{[1-(2-aminoethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-3-yl)(1,3-benzodioxol-5-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.391924
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4864163
• LogD (pH = 7.4): -1.6586716
• Log P: 0.5135796
• Molar Refractivity: 107.5799 cm^3
• Polarizability: 36.751972 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.4
• LOG S: -2.02
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5