2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 646369
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3c(OCCO3)cc2)CCC1)C(N)(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C20H27N5O3/c1-20(2,21)18-13-25(23-22-18)12-14-4-3-7-24(11-14)19(26)15-5-6-16-17(10-15)28-9-8-27-16/h5-6,10,13-14H,3-4,7-9,11-12,21H2,1-2H3
• InChIKey: ACFHBGZKVSUGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amin

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4675373
• LogD (pH = 7.4): 0.010878468
• Log P: 1.3521653
• Molar Refractivity: 116.5462 cm^3
• Polarizability: 40.38806 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -2.34
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4