N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase ID: 750002
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-11(20)18-7-12-3-2-4-19(8-12)9-13-5-15-16(6-14(13)17)22-10-21-15/h3,5-6H,2,4,7-10H2,1H3,(H,18,20)
• InChIKey: MLBUKWZZOQJFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• Synonyms: N-({1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4669695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11989195
• LogD (pH = 7.4): 1.3586838
• Log P: 1.4608276
• Molar Refractivity: 85.435 cm^3
• Polarizability: 33.02269 Å^3
• Polar Surface Area: 50.8 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: 1.45
• LOG S: -2.79
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4