3-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 616083
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25NO5/c1-27-19-7-3-2-6-18(19)23(26)17-5-4-12-24(14-17)22(25)11-9-16-8-10-20-21(13-16)29-15-28-20/h2-3,6-8,10,13,17H,4-5,9,11-12,14-15H2,1H3
• InChIKey: IEKPAEZKLJATQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
• Synonyms: {1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-piperidinyl}(2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.925415
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1447916
• LogD (pH = 7.4): 3.1447916
• Log P: 3.1447916
• Molar Refractivity: 107.8573 cm^3
• Polarizability: 42.01949 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -3.2
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5