N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 360526
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(Cc2c3c(ncc2)cccc3)CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C26H29N3O3/c30-26(28-21-6-7-24-25(17-21)32-16-15-31-24)8-5-19-10-13-29(14-11-19)18-20-9-12-27-23-4-2-1-3-22(20)23/h1-4,6-7,9,12,17,19H,5,8,10-11,13-16,18H2,(H,28,30)
• InChIKey: SAXDSMRIEXYRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(quinolin-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-quinolinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3399263
• LogD (pH = 7.4): 1.6269177
• Log P: 3.7260125
• Molar Refractivity: 125.3147 cm^3
• Polarizability: 49.42484 Å^3
• Polar Surface Area: 63.69 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: 4.06
• LOG S: -4.96
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6