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

• ChemBase ID: 817673
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: n1nc(cn1CC1CCN(C(=O)Nc2cc3c(OCO3)cc2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N6O3/c1-19-9-15-11-24(22-21-15)10-13-4-6-23(7-5-13)18(25)20-14-2-3-16-17(8-14)27-12-26-16/h2-3,8,11,13,19H,4-7,9-10,12H2,1H3,(H,20,25)
• InChIKey: LDAHWHXPIMLYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.486051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5648961
• LogD (pH = 7.4): 0.16934079
• Log P: 0.9052844
• Molar Refractivity: 111.4832 cm^3
• Polarizability: 37.990166 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.32
• LOG S: -2.95
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 5