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

• ChemBase ID: 618989
• Molecular Formular: C20H25N5O4
• Molecular Mass: 399.4436
• Monoisotopic Mass: 399.19065431
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N5O4/c26-20(17-13-25(22-21-17)12-16-2-1-9-27-16)24-7-5-23(6-8-24)11-15-3-4-18-19(10-15)29-14-28-18/h3-4,10,13,16H,1-2,5-9,11-12,14H2
• InChIKey: WVULNNJSDSTGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7212833
• LogD (pH = 7.4): 1.3016559
• Log P: 1.317488
• Molar Refractivity: 116.5025 cm^3
• Polarizability: 40.324974 Å^3
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.81
• LOG S: -1.23
• Polar Surface Area: 81.95 Å^2
• Rotatable Bonds: 5