1-[4-(1H-indol-2-yl)phenyl]-N-(oxan-3-yl)piperidin-4-amine

• ChemBase ID: 639470
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(N2CCC(NC3COCCC3)CC2)cc1
• Canonical SMILES: C1CCC(CO1)NC1CCN(CC1)c1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H29N3O/c1-2-6-23-19(4-1)16-24(26-23)18-7-9-22(10-8-18)27-13-11-20(12-14-27)25-21-5-3-15-28-17-21/h1-2,4,6-10,16,20-21,25-26H,3,5,11-15,17H2
• InChIKey: JLROYHXRICPIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-indol-2-yl)phenyl]-N-(oxan-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-[4-(1H-indol-2-yl)phenyl]-N-(oxan-3-yl)piperidin-4-amine
• Synonyms: 1-[4-(1H-indol-2-yl)phenyl]-N-(tetrahydro-2H-pyran-3-yl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5868512
• LogD (pH = 7.4): 1.3630725
• Log P: 3.8096254
• Molar Refractivity: 114.9979 cm^3
• Polarizability: 46.924797 Å^3
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.28
• LOG S: -4.58
• Polar Surface Area: 40.29 Å^2
• Rotatable Bonds: 4