1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

• ChemBase ID: 730238
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)CCC
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H26N4O3/c1-2-3-17-14-24(22-21-17)13-15-6-8-23(9-7-15)20(25)16-4-5-18-19(12-16)27-11-10-26-18/h4-5,12,14-15H,2-3,6-11,13H2,1H3
• InChIKey: XSNRAWTUZPVOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(4-propyl-1,2,3-triazol-1-yl)methyl]piperidine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-[(4-propyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.378308
• LogD (pH = 7.4): 2.3783128
• Log P: 2.3783128
• Molar Refractivity: 113.306 cm^3
• Polarizability: 38.709885 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -3.66
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5