4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 495972
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N6O3/c18-8-14-10-23(21-20-14)9-12-3-5-22(6-4-12)17(24)19-13-1-2-15-16(7-13)26-11-25-15/h1-2,7,10,12H,3-6,8-9,11,18H2,(H,19,24)
• InChIKey: RPKPVWCTRTVCTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486052
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0928338
• LogD (pH = 7.4): -0.4277514
• Log P: 0.47270402
• Molar Refractivity: 106.7086 cm^3
• Polarizability: 36.158176 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.49
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 4