1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 484602
• Molecular Formular: C19H24ClN5O3
• Molecular Mass: 405.87856
• Monoisotopic Mass: 405.15676733
• SMILES: c1(nnn(c1)C1CN(Cc2c(cc3c(c2)OCO3)Cl)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C19H24ClN5O3/c1-12(2)21-19(26)16-10-25(23-22-16)14-4-3-5-24(9-14)8-13-6-17-18(7-15(13)20)28-11-27-17/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,21,26)
• InChIKey: VQHLUKPOOCWFSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2572411
• LogD (pH = 7.4): 2.565582
• Log P: 2.68974
• Molar Refractivity: 116.5035 cm^3
• Polarizability: 40.39865 Å^3
• Polar Surface Area: 81.51 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: 3.48
• LOG S: -3.74
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4