1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase ID: 491921
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(N1CCC(N2CCCCC2)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C19H26N2O3/c22-19(15-4-5-17-18(14-15)24-13-12-23-17)21-10-6-16(7-11-21)20-8-2-1-3-9-20/h4-5,14,16H,1-3,6-13H2
• InChIKey: SIKSCNCZGUCVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.743513
• LogD (pH = 7.4): -0.5258362
• Log P: 1.661543
• Molar Refractivity: 93.4803 cm^3
• Polarizability: 35.954727 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.93
• LOG S: -2.52
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2