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

• ChemBase ID: 430068
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c2OCOc2ccc1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H27N3O3/c26-21(24-14-18-3-2-10-23-13-18)7-6-17-8-11-25(12-9-17)15-19-4-1-5-20-22(19)28-16-27-20/h1-5,10,13,17H,6-9,11-12,14-16H2,(H,24,26)
• InChIKey: FUSXAJDDRIXAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.1197244
• Log P: 2.167691
• Molar Refractivity: 107.1002 cm^3
• Polarizability: 41.901855 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.31548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71444124

供应商提供(Chembridge)

• Log P: 2.01
• LOG S: -3.08
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1