3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase ID: 385988
• Molecular Formular: C21H22ClNO3
• Molecular Mass: 371.85728
• Monoisotopic Mass: 371.12882125
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22ClNO3/c22-18-6-4-16(5-7-18)21(24)17-2-1-9-23(14-17)13-15-3-8-19-20(12-15)26-11-10-25-19/h3-8,12,17H,1-2,9-11,13-14H2
• InChIKey: QFPSJFLUYNQULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• Synonyms: (4-chlorophenyl)[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.451553
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8694104
• LogD (pH = 7.4): 3.5637484
• Log P: 4.015077
• Molar Refractivity: 102.4079 cm^3
• Polarizability: 39.83437 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.85
• LOG S: -3.64
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4