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

• ChemBase ID: 585103
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: c1(nnn(c1)C1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(N)(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O3/c1-18(2,19)16-10-24(22-21-16)13-5-7-23(8-6-13)17(25)20-12-3-4-14-15(9-12)27-11-26-14/h3-4,9-10,13H,5-8,11,19H2,1-2H3,(H,20,25)
• InChIKey: YXEFYCCKNQDHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminopropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-(2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(2-aminopropan-2-yl)-1,2,3-triazol-1-yl]-N-(2H-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-[4-(1-amino-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-1,3-benzodioxol-5-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.485378
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8051181
• LogD (pH = 7.4): -0.3253643
• Log P: 1.0136334
• Molar Refractivity: 111.0978 cm^3
• Polarizability: 38.06665 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.65
• LOG S: -2.67
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 3