3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide

• ChemBase ID: 700270
• Molecular Formular: C19H25ClN2O3
• Molecular Mass: 364.8664
• Monoisotopic Mass: 364.15537035
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-16-10-18-17(24-12-25-18)9-14(16)11-22-7-5-13(6-8-22)1-4-19(23)21-15-2-3-15/h9-10,13,15H,1-8,11-12H2,(H,21,23)
• InChIKey: OTUROHZBWBYWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53055054
• LogD (pH = 7.4): 2.2412946
• Log P: 2.7304995
• Molar Refractivity: 96.6605 cm^3
• Polarizability: 38.054306 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -2.98
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6