1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 701469
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N5O3/c28-22(19-15-27(24-23-19)14-17-4-2-1-3-5-17)26-10-8-25(9-11-26)13-18-6-7-20-21(12-18)30-16-29-20/h6-7,12,15,17H,1-5,8-11,13-14,16H2
• InChIKey: BZSKUSQPQILSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4164488
• LogD (pH = 7.4): 2.9973247
• Log P: 3.0131822
• Molar Refractivity: 123.9928 cm^3
• Polarizability: 43.270824 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.06
• LOG S: -2.49
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5