4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase ID: 629672
• Molecular Formular: C27H34FN5O2
• Molecular Mass: 479.5895632
• Monoisotopic Mass: 479.26965357
• SMILES: [nH]1c(cc2c1ccc(c2)F)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H34FN5O2/c28-22-3-6-26-21(17-22)18-24(31-26)19-30-23-7-10-33(11-8-23)25-4-1-20(2-5-25)27(34)29-9-12-32-13-15-35-16-14-32/h1-6,17-18,23,30-31H,7-16,19H2,(H,29,34)
• InChIKey: WGCLMBXGPMVOTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• Synonyms: 4-(4-{[(5-fluoro-1H-indol-2-yl)methyl]amino}-1-piperidinyl)-N-[2-(4-morpholinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412506
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3582346
• LogD (pH = 7.4): 0.49947888
• Log P: 2.4854465
• Molar Refractivity: 137.5047 cm^3
• Polarizability: 53.127583 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.3
• LOG S: -4.84
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 8