N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinoline-1-carbonyl)piperidin-3-amine

• ChemBase ID: 320723
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: C(=O)(N1CC(Nc2cc3c(OCCO3)cc2)CCC1)c1c2c(ccn1)cccc2
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H23N3O3/c27-23(22-19-6-2-1-4-16(19)9-10-24-22)26-11-3-5-18(15-26)25-17-7-8-20-21(14-17)29-13-12-28-20/h1-2,4,6-10,14,18,25H,3,5,11-13,15H2
• InChIKey: ZSROUARHCKHBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinoline-1-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(isoquinoline-1-carbonyl)piperidin-3-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-isoquinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5088356
• LogD (pH = 7.4): 2.6794136
• Log P: 2.6820889
• Molar Refractivity: 111.3025 cm^3
• Polarizability: 43.29981 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -5.36
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3