N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase ID: 646686
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2)NC1CCCC1
• InChI: InChI=1S/C26H33N3O3/c30-26(28-21-5-1-2-6-21)19-9-11-22(12-10-19)29-15-13-20(14-16-29)27-17-23-18-31-24-7-3-4-8-25(24)32-23/h3-4,7-12,20-21,23,27H,1-2,5-6,13-18H2,(H,28,30)
• InChIKey: IUZAMOPHBFRFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC Traditional name: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• Synonyms: N-cyclopentyl-4-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.793376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38729274
• LogD (pH = 7.4): 1.6207297
• Log P: 3.5286865
• Molar Refractivity: 125.7479 cm^3
• Polarizability: 48.527107 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.04
• LOG S: -6.1
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6