(3R,5S)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 652493
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCn2ccc3c2cccc3)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H28N4O3/c26-20(23-6-8-24-7-5-16-3-1-2-4-19(16)24)17-13-18(15-22-14-17)21(27)25-9-11-28-12-10-25/h1-5,7,17-18,22H,6,8-15H2,(H,23,26)/t17-,18+/m1/s1
• InChIKey: ZVLILZJRGRABHP-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(indol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[2-(1H-indol-1-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.789677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6574492
• LogD (pH = 7.4): -1.1813478
• Log P: 0.37759307
• Molar Refractivity: 106.4884 cm^3
• Polarizability: 42.64575 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.83
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5