3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine

• ChemBase ID: 484964
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: C(=O)(C1CN(C/C=C/c2c(OC)cccc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25NO4/c1-26-20-9-3-2-6-17(20)7-4-12-24-13-5-8-19(15-24)23(25)18-10-11-21-22(14-18)28-16-27-21/h2-4,6-7,9-11,14,19H,5,8,12-13,15-16H2,1H3/b7-4+
• InChIKey: BBHGBRVRECAXDS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9775423
• LogD (pH = 7.4): 3.6167424
• Log P: 3.9733777
• Molar Refractivity: 109.1944 cm^3
• Polarizability: 42.159733 Å^3
• Polar Surface Area: 48.0 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: 4.49
• LOG S: -3.18
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5