N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 514482
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C25H31N3O4/c29-25(28-13-15-30-16-14-28)19-5-7-21(8-6-19)27-11-9-20(10-12-27)26-17-22-18-31-23-3-1-2-4-24(23)32-22/h1-8,20,22,26H,9-18H2
• InChIKey: QGCAHFFKGYZLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9622067
• LogD (pH = 7.4): 0.27120382
• Log P: 2.1791604
• Molar Refractivity: 123.3059 cm^3
• Polarizability: 47.382473 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.28
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 5