3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 482280
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O4/c26-21(24-14-17-2-1-9-23-13-17)6-3-16-7-10-25(11-8-16)22(27)18-4-5-19-20(12-18)29-15-28-19/h1-2,4-5,9,12-13,16H,3,6-8,10-11,14-15H2,(H,24,26)
• InChIKey: NLAWDGZAOQTKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.117303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4517472
• LogD (pH = 7.4): 1.5232729
• Log P: 1.5242866
• Molar Refractivity: 107.4293 cm^3
• Polarizability: 41.391495 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: 0.88
• LOG S: -3.86
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6