5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 634819
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(Cc3cc4c(OCO4)cc3)(CCC1)C)c2
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H22N4O3/c1-21(11-14-3-6-18-19(9-14)28-13-27-18)7-2-8-25(12-21)20(26)15-4-5-16-17(10-15)23-24-22-16/h3-6,9-10H,2,7-8,11-13H2,1H3,(H,22,23,24)
• InChIKey: NKMGMCWHKMSCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.207006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3933883
• LogD (pH = 7.4): 3.332933
• Log P: 3.3942206
• Molar Refractivity: 104.4045 cm^3
• Polarizability: 40.82245 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -5.29
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3