1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-chloro-2-methoxybenzoyl)piperidine

• ChemBase ID: 320752
• Molecular Formular: C21H22ClNO4
• Molecular Mass: 387.85668
• Monoisotopic Mass: 387.12373587
• SMILES: c1(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cccc2c1OCO2)Cl
• InChI: InChI=1S/C21H22ClNO4/c1-25-18-8-7-16(22)10-17(18)20(24)14-5-3-9-23(11-14)12-15-4-2-6-19-21(15)27-13-26-19/h2,4,6-8,10,14H,3,5,9,11-13H2,1H3
• InChIKey: PCIFMCVTGIKIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-chloro-2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(5-chloro-2-methoxybenzoyl)piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](5-chloro-2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863083
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2464097
• LogD (pH = 7.4): 3.7472973
• Log P: 3.9675066
• Molar Refractivity: 103.6806 cm^3
• Polarizability: 40.515656 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.67
• LOG S: -3.12
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4