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

• ChemBase ID: 607342
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H27N3O4/c27-22(25-15-18-4-3-11-24-14-18)8-7-17-9-12-26(13-10-17)23(28)21-16-29-19-5-1-2-6-20(19)30-21/h1-6,11,14,17,21H,7-10,12-13,15-16H2,(H,25,27)
• InChIKey: WLEWEJDZMAWDGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.374003
• LogD (pH = 7.4): 1.4455264
• Log P: 1.4465424
• Molar Refractivity: 111.1935 cm^3
• Polarizability: 43.446304 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.52
• LOG S: -3.38
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6