2-chloro-N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 661452
• Molecular Formular: C22H23ClN2O4
• Molecular Mass: 414.88202
• Monoisotopic Mass: 414.13463491
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN2O4/c23-18-6-2-1-5-17(18)21(26)24-13-15-4-3-9-25(14-15)22(27)16-7-8-19-20(12-16)29-11-10-28-19/h1-2,5-8,12,15H,3-4,9-11,13-14H2,(H,24,26)
• InChIKey: QAKSXZIKJMNVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-N-{[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 2-chloro-N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7747715
• LogD (pH = 7.4): 2.7747715
• Log P: 2.7747717
• Molar Refractivity: 110.9073 cm^3
• Polarizability: 42.141434 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -4.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4