1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase ID: 410770
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N5O3/c28-22(19-15-27(24-23-19)18-5-3-1-2-4-6-18)26-11-9-25(10-12-26)14-17-7-8-20-21(13-17)30-16-29-20/h7-8,13,15,18H,1-6,9-12,14,16H2
• InChIKey: MJNSLJPIOADNBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5467486
• LogD (pH = 7.4): 3.1269164
• Log P: 3.142738
• Molar Refractivity: 123.863 cm^3
• Polarizability: 43.270687 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.0
• LOG S: -2.86
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4