N-[1-(cyclohexylmethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 325399
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c23-20(16-8-9-18-19(11-16)25-14-24-18)21-17-7-4-10-22(13-17)12-15-5-2-1-3-6-15/h8-9,11,15,17H,1-7,10,12-14H2,(H,21,23)
• InChIKey: DKTMPPLHBNZBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0059954436
• LogD (pH = 7.4): 1.5311309
• Log P: 3.269288
• Molar Refractivity: 96.7753 cm^3
• Polarizability: 37.792004 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: 4.15
• LOG S: -3.59
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4