[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase ID: 393550
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C21H31N5O2/c1-15(17-4-5-18-19(13-17)28-11-10-27-18)25(2)14-21-24-23-20(26(21)3)12-16-6-8-22-9-7-16/h4-5,13,15-16,22H,6-12,14H2,1-3H3
• InChIKey: UNMUEZSUGMTLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl){[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9984858
• LogD (pH = 7.4): -1.615881
• Log P: 1.2019882
• Molar Refractivity: 111.4316 cm^3
• Polarizability: 42.58231 Å^3
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.1
• LOG S: -1.95
• Polar Surface Area: 64.44 Å^2
• Rotatable Bonds: 6