4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide

• ChemBase ID: 712316
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCC2Oc3c(OC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H31N3O3/c1-26(2)24(28)18-7-9-20(10-8-18)27-15-12-19(13-16-27)25-14-11-21-17-29-22-5-3-4-6-23(22)30-21/h3-10,19,21,25H,11-17H2,1-2H3
• InChIKey: GLTOXEOOSALAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}piperidin-1-yl)-N,N-dimethylbenzamide
• Synonyms: 4-(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amino}-1-piperidinyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7691171
• LogD (pH = 7.4): -0.19043414
• Log P: 2.4576204
• Molar Refractivity: 119.0968 cm^3
• Polarizability: 45.572227 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -5.0
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6