N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine

• ChemBase ID: 480637
• Molecular Formular: C25H29FN4O2
• Molecular Mass: 436.5217632
• Monoisotopic Mass: 436.22745441
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCc3[nH]c4c(c3)cc(cc4)F)CC2)cc1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H29FN4O2/c26-20-3-6-24-19(15-20)16-22(28-24)17-27-21-7-9-29(10-8-21)23-4-1-18(2-5-23)25(31)30-11-13-32-14-12-30/h1-6,15-16,21,27-28H,7-14,17H2
• InChIKey: XJSCRTUAJVBJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-amine
• Synonyms: N-[(5-fluoro-1H-indol-2-yl)methyl]-1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.93
• LOG S: -5.22
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 124.3823 cm^3
• Polarizability: 47.916656 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.738498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46280184
• LogD (pH = 7.4): 0.7253669
• Log P: 2.690478