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

• ChemBase ID: 834563
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N5O3/c17-8-12-9-21(19-18-12)13-3-5-20(6-4-13)16(22)11-1-2-14-15(7-11)24-10-23-14/h1-2,7,9,13H,3-6,8,10,17H2
• InChIKey: YNYORKAPKHXYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6053421
• LogD (pH = 7.4): -0.9397448
• Log P: -0.04142127
• Molar Refractivity: 97.4293 cm^3
• Polarizability: 33.0517 Å^3
• Polar Surface Area: 95.5 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: -1.3
• LOG S: -1.8
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3