N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 341563
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c24-20(15-6-7-18-19(12-15)26-11-10-25-18)22-17-5-3-9-23(14-17)13-16-4-1-2-8-21-16/h1-2,4,6-8,12,17H,3,5,9-11,13-14H2,(H,22,24)
• InChIKey: CNTUZUPZVZLJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49485344
• LogD (pH = 7.4): 1.5682067
• Log P: 1.6331763
• Molar Refractivity: 98.1543 cm^3
• Polarizability: 38.010666 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.28
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4