1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 707954
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(C(=O)C2CN(Cc3cc4c(OCCO4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O3/c1-21-8-6-20-19(21)18(23)15-3-2-7-22(13-15)12-14-4-5-16-17(11-14)25-10-9-24-16/h4-6,8,11,15H,2-3,7,9-10,12-13H2,1H3
• InChIKey: RSELAHQGQRQFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794359
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12318587
• LogD (pH = 7.4): 1.528062
• Log P: 1.8937832
• Molar Refractivity: 94.9318 cm^3
• Polarizability: 36.559933 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.45
• LOG S: -1.92
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4